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MMsINC code: MMs00412264

Type: Neutral
Formula: C₁₇H₂₁ClN₂O

SMILES:

Clc1cc(CN(C)C2CCCCC2)c(O)c2ncccc12

InChI:

InChI=1/C17H21ClN2O/c1-20(13-6-3-2-4-7-13)11-12-10-15(18)14-8-5-9-19-16(14)17(12)21/h5,8-10,13,21H,2-4,6-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4558 kcal/mol

Physical Properties
Molecular Weight: 304.821 g/mol	logS: -3.68835	SlogP: 4.6247	Reactive groups: 0

Topological Properties
Globularity: 0.075363	Sterimol/B1: 2.6443	Sterimol/B2: 3.08836	Sterimol/B3: 3.99697
Sterimol/B4: 6.30388	Sterimol/L: 15.8638

Surface and Volume Properties
Accessible surface: 533.028	Positive charged surface: 366.651	Negative charged surface: 161.223	Volume: 296
Hydrophobic surface: 474.836	Hydrophilic surface: 58.192

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

MMs00412265
ASINEX-ZINC04953457