MMsINC Database Search


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MMsINC code: MMs00830964

Type: Neutral
Formula: C₁₈H₁₇ClN₂

SMILES:

Clc1cccc(Nc2cc(nc3c2cc(cc3)C)C)c1C

InChI:

InChI=1/C18H17ClN2/c1-11-7-8-17-14(9-11)18(10-12(2)20-17)21-16-6-4-5-15(19)13(16)3/h4-10H,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7084 kcal/mol

Physical Properties
Molecular Weight: 296.801 g/mol	logS: -5.27581	SlogP: 5.55706	Reactive groups: 0

Topological Properties
Globularity: 0.0827925	Sterimol/B1: 2.11893	Sterimol/B2: 3.03537	Sterimol/B3: 3.83548
Sterimol/B4: 9.20956	Sterimol/L: 14.309

Surface and Volume Properties
Accessible surface: 531.966	Positive charged surface: 284.869	Negative charged surface: 242.258	Volume: 289
Hydrophobic surface: 510.365	Hydrophilic surface: 21.601

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.