MMsINC Database Search


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MMsINC code: MMs00908972

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccccc1CN1CCN(CC(=O)NC2CC2)C1=O

InChI:

InChI=1/C15H18ClN3O2/c16-13-4-2-1-3-11(13)9-18-7-8-19(15(18)21)10-14(20)17-12-5-6-12/h1-4,12H,5-10H2,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0841 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -2.76833	SlogP: 2.1226	Reactive groups: 0

Topological Properties
Globularity: 0.0603627	Sterimol/B1: 3.26761	Sterimol/B2: 4.06608	Sterimol/B3: 4.37434
Sterimol/B4: 4.60361	Sterimol/L: 16.941

Surface and Volume Properties
Accessible surface: 551.121	Positive charged surface: 362.651	Negative charged surface: 188.471	Volume: 286.75
Hydrophobic surface: 433.574	Hydrophilic surface: 117.547

Pharmacophoric Properties
Hydrogen bond donors: 1	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.