MMsINC Database Search


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MMsINC code: MMs02699091

Type: Neutral
Formula: C₁₅H₁₅Cl₂N

SMILES:

Clc1cccc(Cl)c1NCc1ccc(cc1)CC

InChI:

InChI=1/C15H15Cl2N/c1-2-11-6-8-12(9-7-11)10-18-15-13(16)4-3-5-14(15)17/h3-9,18H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.356 kcal/mol

Physical Properties
Molecular Weight: 280.198 g/mol	logS: -5.40696	SlogP: 5.43427	Reactive groups: 0

Topological Properties
Globularity: 0.0328728	Sterimol/B1: 2.31642	Sterimol/B2: 3.54524	Sterimol/B3: 4.39339
Sterimol/B4: 4.9833	Sterimol/L: 16.4142

Surface and Volume Properties
Accessible surface: 503.053	Positive charged surface: 251.266	Negative charged surface: 251.787	Volume: 264.5
Hydrophobic surface: 460.302	Hydrophilic surface: 42.751

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.