MMsINC Database Search


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MMsINC code: MMs00717094

Type: Tautomer
Formula: C₁₉H₂₃ClN₂

SMILES:

Clc1cc(ccc1)CN1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C19H23ClN2/c1-15-5-3-8-19(16(15)2)22-11-9-21(10-12-22)14-17-6-4-7-18(20)13-17/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.272 kcal/mol

Physical Properties
Molecular Weight: 314.86 g/mol	logS: -4.4956	SlogP: 4.54544	Reactive groups: 0

Topological Properties
Globularity: 0.106493	Sterimol/B1: 3.25899	Sterimol/B2: 3.51468	Sterimol/B3: 5.14721
Sterimol/B4: 5.5417	Sterimol/L: 16.7532

Surface and Volume Properties
Accessible surface: 578.995	Positive charged surface: 353.48	Negative charged surface: 225.515	Volume: 322.25
Hydrophobic surface: 562.334	Hydrophilic surface: 16.661

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

search links for this molecule:

Parent related molecule:

MMs00717093
CHEMBRIDGE-ZINC02810947