MMsINC Database Search


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MMsINC code: MMs01122962

Type: Neutral
Formula: C₁₇H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1N(CCCC1)C(=O)C1CC1

InChI:

InChI=1/C17H18ClN3O2/c18-13-8-6-11(7-9-13)15-19-16(23-20-15)14-3-1-2-10-21(14)17(22)12-4-5-12/h6-9,12,14H,1-5,10H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8286 kcal/mol

Physical Properties
Molecular Weight: 331.803 g/mol	logS: -5.02117	SlogP: 3.9491	Reactive groups: 0

Topological Properties
Globularity: 0.0870673	Sterimol/B1: 2.48007	Sterimol/B2: 5.03007	Sterimol/B3: 5.095
Sterimol/B4: 5.61557	Sterimol/L: 16.6884

Surface and Volume Properties
Accessible surface: 571.286	Positive charged surface: 329.771	Negative charged surface: 241.515	Volume: 304.25
Hydrophobic surface: 484.167	Hydrophilic surface: 87.119

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Ions/Tautomers related molecules: no related molecules available.