MMsINC Database Search


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MMsINC code: MMs00789128

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccc(cc1NC(=O)CC(C)C)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18ClN3O/c1-11(2)9-17(23)20-16-10-12(7-8-13(16)19)18-21-14-5-3-4-6-15(14)22-18/h3-8,10-11H,9H2,1-2H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7077 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -6.66619	SlogP: 4.8679	Reactive groups: 0

Topological Properties
Globularity: 0.030791	Sterimol/B1: 2.5696	Sterimol/B2: 3.37998	Sterimol/B3: 3.9452
Sterimol/B4: 8.70807	Sterimol/L: 16.5828

Surface and Volume Properties
Accessible surface: 586.588	Positive charged surface: 333.815	Negative charged surface: 252.773	Volume: 310.875
Hydrophobic surface: 485.246	Hydrophilic surface: 101.342

Pharmacophoric Properties
Hydrogen bond donors: 3	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.