MMsINC Database Search


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MMsINC code: MMs00335461

Type: Neutral
Formula: C₁₅H₁₈ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)CCCC(=O)NCCC

InChI:

InChI=1/C15H18ClN3O2/c1-2-10-17-13(20)4-3-5-14-18-15(19-21-14)11-6-8-12(16)9-7-11/h6-9H,2-5,10H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6303 kcal/mol

Physical Properties
Molecular Weight: 307.781 g/mol	logS: -4.73829	SlogP: 3.23887	Reactive groups: 0

Topological Properties
Globularity: 0.0330326	Sterimol/B1: 2.76763	Sterimol/B2: 3.10617	Sterimol/B3: 3.81223
Sterimol/B4: 5.56036	Sterimol/L: 21.0342

Surface and Volume Properties
Accessible surface: 591.375	Positive charged surface: 350.312	Negative charged surface: 241.063	Volume: 291.375
Hydrophobic surface: 474.035	Hydrophilic surface: 117.34

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.