MMsINC Database Search


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MMsINC code: MMs01038483

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCC(=O)NCCCC

InChI:

InChI=1/C15H18ClN3O2/c1-2-3-10-17-13(20)8-9-14-18-15(19-21-14)11-4-6-12(16)7-5-11/h4-7H,2-3,8-10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.0938 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -5.05174	SlogP: 3.23887	Reactive groups: 0

Topological Properties
Globularity: 0.0302753	Sterimol/B1: 2.51632	Sterimol/B2: 3.08576	Sterimol/B3: 3.99532
Sterimol/B4: 5.27414	Sterimol/L: 21.1854

Surface and Volume Properties
Accessible surface: 591.231	Positive charged surface: 351.959	Negative charged surface: 239.273	Volume: 288.125
Hydrophobic surface: 472.357	Hydrophilic surface: 118.874

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: no related molecules available.