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IBS-ZINC02227590
MMsINC code: MMs01809102
Type:
Tautomer
Formula:
C
2
3
H
3
0
N
2
O
2
SMILES:
O=C(NC(C)c1ccccc1)C(CCCC)C(=O)NC(C)c1ccccc1
InChI:
InChI=1/C23H30N2O2/c1-4-5-16-21(22(26)24-17(2)19-12-8-6-9-13-19)23(27)25-18(3)20-14-10-7-11-15-20/h6-15,17-18,21H,4-5,16H2,1-3H3,(H,24,26)(H,25,27)/t17-,18+,21+
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=62.4796 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 366.505 g/mol
logS: -5.75525
SlogP: 4.7386
Reactive groups: 0
Topological Properties
Globularity: 0.0944311
Sterimol/B1: 2.37803
Sterimol/B2: 3.83629
Sterimol/B3: 4.07136
Sterimol/B4: 9.49356
Sterimol/L: 18.3433
Surface and Volume Properties
Accessible surface: 680.032
Positive charged surface: 414.475
Negative charged surface: 265.557
Volume: 389.375
Hydrophobic surface: 570.042
Hydrophilic surface: 109.99
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
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
search links for this molecule:
Parent related molecule:
MMs01809100
IBS-ZINC02227590