MMsINC Database Search


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MMsINC code: MMs02096255

Type: Neutral
Formula: C₁₇H₁₆ClN₃O

SMILES:

Clc1ccccc1C(=O)NCc1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C17H16ClN3O/c1-10-7-14-15(8-11(10)2)21-16(20-14)9-19-17(22)12-5-3-4-6-13(12)18/h3-8H,9H2,1-2H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2379 kcal/mol

Physical Properties
Molecular Weight: 313.788 g/mol	logS: -5.23256	SlogP: 4.02954	Reactive groups: 0

Topological Properties
Globularity: 0.0616032	Sterimol/B1: 2.53341	Sterimol/B2: 4.28276	Sterimol/B3: 4.64179
Sterimol/B4: 5.378	Sterimol/L: 17.0974

Surface and Volume Properties
Accessible surface: 571.417	Positive charged surface: 312.815	Negative charged surface: 258.602	Volume: 292.25
Hydrophobic surface: 483.606	Hydrophilic surface: 87.811

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.