MMsINC Database Search


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MMsINC code: MMs00087994

Type: Neutral
Formula: C₁₇H₁₅ClN₂O

SMILES:

Clc1ccc(Nc2cc(nc3c2cc(OC)cc3)C)cc1

InChI:

InChI=1/C17H15ClN2O/c1-11-9-17(20-13-5-3-12(18)4-6-13)15-10-14(21-2)7-8-16(15)19-11/h3-10H,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4495 kcal/mol

Physical Properties
Molecular Weight: 298.773 g/mol	logS: -4.6918	SlogP: 4.94882	Reactive groups: 0

Topological Properties
Globularity: 0.0347172	Sterimol/B1: 2.28861	Sterimol/B2: 2.53408	Sterimol/B3: 3.49438
Sterimol/B4: 8.10251	Sterimol/L: 16.3009

Surface and Volume Properties
Accessible surface: 535.872	Positive charged surface: 302.975	Negative charged surface: 227.307	Volume: 282.125
Hydrophobic surface: 497.11	Hydrophilic surface: 38.762

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.