MMsINC Database Search


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MMsINC code: MMs00600279

Type: Tautomer
Formula: C₁₈H₂₁ClN₂

SMILES:

Clc1ccccc1CN1CCN(CC1)c1ccc(cc1)C

InChI:

InChI=1/C18H21ClN2/c1-15-6-8-17(9-7-15)21-12-10-20(11-13-21)14-16-4-2-3-5-18(16)19/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.863 kcal/mol

Physical Properties
Molecular Weight: 300.833 g/mol	logS: -4.33513	SlogP: 4.23702	Reactive groups: 0

Topological Properties
Globularity: 0.0864001	Sterimol/B1: 3.14763	Sterimol/B2: 3.6513	Sterimol/B3: 4.31511
Sterimol/B4: 5.17496	Sterimol/L: 16.5197

Surface and Volume Properties
Accessible surface: 546.341	Positive charged surface: 342.314	Negative charged surface: 204.027	Volume: 305.125
Hydrophobic surface: 526.839	Hydrophilic surface: 19.502

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00600278
CHEMBRIDGE-ZINC00277129