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CHEMDIV-ZINC04570934
MMsINC code: MMs00938033
Type:
Neutral
Formula:
C
2
7
H
3
6
N
2
O
2
SMILES:
O(C)c1ccc(cc1)C(N1CCC(CC1)Cc1ccccc1)C(=O)NC1CCCCC1
InChI:
InChI=1/C27H36N2O2/c1-31-25-14-12-23(13-15-25)26(27(30)28-24-10-6-3-7-11-24)29-18-16-22(17-19-29)20-21-8-4-2-5-9-21/h2,4-5,8-9,12-15,22,24,26H,3,6-7,10-11,16-20H2,1H3,(H,28,30)/t26-/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=112.071 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 420.597 g/mol
logS: -5.72195
SlogP: 5.23537
Reactive groups: 0
Topological Properties
Globularity: 0.0580328
Sterimol/B1: 2.5631
Sterimol/B2: 2.76672
Sterimol/B3: 4.91714
Sterimol/B4: 11.7627
Sterimol/L: 19.5986
Surface and Volume Properties
Accessible surface: 751.683
Positive charged surface: 555.444
Negative charged surface: 196.239
Volume: 441.375
Hydrophobic surface: 721.963
Hydrophilic surface: 29.72
Pharmacophoric Properties
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Acid groups: 0
Basic groups: 0
Chiral centers: 1
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
MMs00938034
CHEMDIV-ZINC04570934