MMsINC Database Search


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MMsINC code: MMs00839896

Type: Tautomer
Formula: C₁₈H₂₇ClN₂

SMILES:

Clc1ccccc1CN1CCC(N2CC(CCC2)C)CC1

InChI:

InChI=1/C18H27ClN2/c1-15-5-4-10-21(13-15)17-8-11-20(12-9-17)14-16-6-2-3-7-18(16)19/h2-3,6-7,15,17H,4-5,8-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8487 kcal/mol

Physical Properties
Molecular Weight: 306.881 g/mol	logS: -3.39681	SlogP: 4.3027	Reactive groups: 0

Topological Properties
Globularity: 0.079735	Sterimol/B1: 2.30489	Sterimol/B2: 3.38762	Sterimol/B3: 4.41587
Sterimol/B4: 7.09404	Sterimol/L: 15.5226

Surface and Volume Properties
Accessible surface: 561.109	Positive charged surface: 397.937	Negative charged surface: 163.172	Volume: 316.375
Hydrophobic surface: 533.003	Hydrophilic surface: 28.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00839895
CHEMDIV-ZINC00207769