MMsINC Database Search


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MMsINC code: MMs01007084

Type: Neutral
Formula: C₁₉H₁₇ClN₂

SMILES:

Clc1cc(C)c(Nc2c3CCCc3nc3c2cccc3)cc1

InChI:

InChI=1/C19H17ClN2/c1-12-11-13(20)9-10-16(12)22-19-14-5-2-3-7-17(14)21-18-8-4-6-15(18)19/h2-3,5,7,9-11H,4,6,8H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8153 kcal/mol

Physical Properties
Molecular Weight: 308.812 g/mol	logS: -5.06209	SlogP: 5.42886	Reactive groups: 0

Topological Properties
Globularity: 0.215622	Sterimol/B1: 2.1642	Sterimol/B2: 4.83282	Sterimol/B3: 6.72346
Sterimol/B4: 7.09092	Sterimol/L: 13.0564

Surface and Volume Properties
Accessible surface: 533.17	Positive charged surface: 298.338	Negative charged surface: 232.806	Volume: 299.375
Hydrophobic surface: 507.274	Hydrophilic surface: 25.896

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.