MMsINC Database Search


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MMsINC code: MMs01283787

Type: Neutral
Formula: C₁₆H₁₅ClN₂O

SMILES:

Clc1ncc(cc1)C(=O)NC1CCCc2c1cccc2

InChI:

InChI=1/C16H15ClN2O/c17-15-9-8-12(10-18-15)16(20)19-14-7-3-5-11-4-1-2-6-13(11)14/h1-2,4,6,8-10,14H,3,5,7H2,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8865 kcal/mol

Physical Properties
Molecular Weight: 286.762 g/mol	logS: -3.98718	SlogP: 3.63787	Reactive groups: 0

Topological Properties
Globularity: 0.0810708	Sterimol/B1: 2.4174	Sterimol/B2: 3.13644	Sterimol/B3: 4.02292
Sterimol/B4: 7.28271	Sterimol/L: 15.1975

Surface and Volume Properties
Accessible surface: 508.311	Positive charged surface: 273.189	Negative charged surface: 235.122	Volume: 267.125
Hydrophobic surface: 454.133	Hydrophilic surface: 54.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.