MMsINC Database Search


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MMsINC code: MMs02684664

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(Nc1ccc(NC(=O)CCC)cc1)c1ccccc1

InChI:

InChI=1/C17H18N2O2/c1-2-6-16(20)18-14-9-11-15(12-10-14)19-17(21)13-7-4-3-5-8-13/h3-5,7-12H,2,6H2,1H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1244 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -4.28131	SlogP: 3.6775	Reactive groups: 0

Topological Properties
Globularity: 0.0175067	Sterimol/B1: 2.71753	Sterimol/B2: 3.07551	Sterimol/B3: 3.18927
Sterimol/B4: 5.18892	Sterimol/L: 19.5146

Surface and Volume Properties
Accessible surface: 564.509	Positive charged surface: 343.464	Negative charged surface: 221.044	Volume: 283.625
Hydrophobic surface: 458.975	Hydrophilic surface: 105.534

Pharmacophoric Properties
Hydrogen bond donors: 2	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.