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PUBCHEM-ZINC06190742
MMsINC code: MMs03590978
Type:
Neutral
Formula:
C
2
5
H
2
9
N
3
O
5
SMILES:
O(Cc1ccccc1)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)NC(C(C)C)C(OC)=
O
InChI:
InChI=1/C25H29N3O5/c1-16(2)22(24(30)32-3)28-23(29)21(13-18-14-26-20-12-8-7-11-19(18)20)27-25(31)33-15-17-9-5-4-6-10-17/h4-12,14,16,21-22,26H,13,15H2,1-3H3,(H,27,31)(H,28,29)/t21-,22+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=95.573 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 451.523 g/mol
logS: -5.03859
SlogP: 3.58557
Reactive groups: 0
Topological Properties
Globularity: 0.091427
Sterimol/B1: 3.13574
Sterimol/B2: 5.42015
Sterimol/B3: 5.89095
Sterimol/B4: 6.34578
Sterimol/L: 19.7078
Surface and Volume Properties
Accessible surface: 719.715
Positive charged surface: 470.241
Negative charged surface: 246.763
Volume: 434.75
Hydrophobic surface: 538.634
Hydrophilic surface: 181.081
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.