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IBS-ZINC06759676
MMsINC code: MMs01969995
Type:
Neutral
Formula:
C
1
7
H
2
2
N
2
O
3
SMILES:
OC(=O)C(NC(=O)CCc1c2c([nH]c1)cccc2)CCCC
InChI:
InChI=1/C17H22N2O3/c1-2-3-7-15(17(21)22)19-16(20)10-9-12-11-18-14-8-5-4-6-13(12)14/h4-6,8,11,15,18H,2-3,7,9-10H2,1H3,(H,19,20)(H,21,22)/t15-/m1/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=35.2555 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 302.374 g/mol
logS: -3.31956
SlogP: 2.86007
Reactive groups: 0
Topological Properties
Globularity: 0.05568
Sterimol/B1: 2.03854
Sterimol/B2: 2.85551
Sterimol/B3: 4.30226
Sterimol/B4: 8.57496
Sterimol/L: 16.7673
Surface and Volume Properties
Accessible surface: 591.181
Positive charged surface: 383.308
Negative charged surface: 203.101
Volume: 302.5
Hydrophobic surface: 399.256
Hydrophilic surface: 191.925
Pharmacophoric Properties
Hydrogen bond donors: 4
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
MMs01969996
IBS-ZINC06759676