MMsINC Database Search


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MMsINC code: MMs00831458

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O1c2c(-c3c(C1=O)c(nc1CCCCCc13)N)cccc2

InChI:

InChI=1/C17H16N2O2/c18-16-15-14(10-6-2-1-3-8-12(10)19-16)11-7-4-5-9-13(11)21-17(15)20/h4-5,7,9H,1-3,6,8H2,(H2,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.423 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -5.06959	SlogP: 3.13224	Reactive groups: 0

Topological Properties
Globularity: 0.0536135	Sterimol/B1: 2.53836	Sterimol/B2: 2.8899	Sterimol/B3: 3.38575
Sterimol/B4: 8.76667	Sterimol/L: 12.6736

Surface and Volume Properties
Accessible surface: 471.407	Positive charged surface: 292.348	Negative charged surface: 168.649	Volume: 261
Hydrophobic surface: 341.557	Hydrophilic surface: 129.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.