MMsINC Database Search


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MMsINC code: MMs00408404

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CN(C(=O)C(C)(C)C)C

InChI:

InChI=1/C15H18ClN3O2/c1-15(2,3)14(20)19(4)9-12-17-13(18-21-12)10-5-7-11(16)8-6-10/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.155 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -4.57083	SlogP: 3.6609	Reactive groups: 0

Topological Properties
Globularity: 0.101122	Sterimol/B1: 2.40904	Sterimol/B2: 3.79993	Sterimol/B3: 4.53517
Sterimol/B4: 5.62101	Sterimol/L: 16.5006

Surface and Volume Properties
Accessible surface: 543.217	Positive charged surface: 301.289	Negative charged surface: 241.928	Volume: 285.25
Hydrophobic surface: 420.423	Hydrophilic surface: 122.794

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