MMsINC Database Search


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MMsINC code: MMs00520538

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

Clc1cc2nccc(N3CCN(CC3)C(=O)C3CC3)c2cc1

InChI:

InChI=1/C17H18ClN3O/c18-13-3-4-14-15(11-13)19-6-5-16(14)20-7-9-21(10-8-20)17(22)12-1-2-12/h3-6,11-12H,1-2,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.031 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -3.1594	SlogP: 2.9468	Reactive groups: 0

Topological Properties
Globularity: 0.0845671	Sterimol/B1: 2.56027	Sterimol/B2: 3.06434	Sterimol/B3: 4.39201
Sterimol/B4: 7.24779	Sterimol/L: 17.0798

Surface and Volume Properties
Accessible surface: 544.977	Positive charged surface: 342.915	Negative charged surface: 198.166	Volume: 299.375
Hydrophobic surface: 446.697	Hydrophilic surface: 98.28

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.