MMsINC Database Search


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MMsINC code: MMs01604484

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1ccccc1N1CCN(CC1)C(=O)c1n[nH]c2c1cccc2

InChI:

InChI=1/C18H17ClN4O/c19-14-6-2-4-8-16(14)22-9-11-23(12-10-22)18(24)17-13-5-1-3-7-15(13)20-21-17/h1-8H,9-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=174.415 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -4.46554	SlogP: 3.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0753758	Sterimol/B1: 3.1738	Sterimol/B2: 3.81816	Sterimol/B3: 4.57783
Sterimol/B4: 5.4834	Sterimol/L: 17.4177

Surface and Volume Properties
Accessible surface: 565.395	Positive charged surface: 330.879	Negative charged surface: 228.913	Volume: 312.25
Hydrophobic surface: 476.309	Hydrophilic surface: 89.086

Pharmacophoric Properties
Hydrogen bond donors: 2	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.