MMsINC Database Search


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MMsINC code: MMs00070741

Type: Neutral
Formula: C₁₅H₁₇ClN₂O

SMILES:

Clc1cc(CN2CCCCC2)c(O)c2ncccc12

InChI:

InChI=1/C15H17ClN2O/c16-13-9-11(10-18-7-2-1-3-8-18)15(19)14-12(13)5-4-6-17-14/h4-6,9,19H,1-3,7-8,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.565 kcal/mol

Physical Properties
Molecular Weight: 276.767 g/mol	logS: -2.97136	SlogP: 3.8461	Reactive groups: 0

Topological Properties
Globularity: 0.0996011	Sterimol/B1: 2.94757	Sterimol/B2: 3.43623	Sterimol/B3: 4.23127
Sterimol/B4: 5.99396	Sterimol/L: 14.1717

Surface and Volume Properties
Accessible surface: 493.326	Positive charged surface: 328.101	Negative charged surface: 159.689	Volume: 261.625
Hydrophobic surface: 436.472	Hydrophilic surface: 56.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs00070742
ASINEX-ZINC00078956