MMsINC Database Search


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MMsINC code: MMs01066832

Type: Neutral
Formula: C₁₈H₁₆ClN₃O

SMILES:

Clc1ccc(cc1)CCNC(=O)c1[nH]nc(c1)-c1ccccc1

InChI:

InChI=1/C18H16ClN3O/c19-15-8-6-13(7-9-15)10-11-20-18(23)17-12-16(21-22-17)14-4-2-1-3-5-14/h1-9,12H,10-11H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.37 kcal/mol

Physical Properties
Molecular Weight: 325.799 g/mol	logS: -5.07881	SlogP: 3.70257	Reactive groups: 0

Topological Properties
Globularity: 0.0255858	Sterimol/B1: 3.55639	Sterimol/B2: 3.61731	Sterimol/B3: 3.6199
Sterimol/B4: 4.06395	Sterimol/L: 21.3484

Surface and Volume Properties
Accessible surface: 600.028	Positive charged surface: 298.993	Negative charged surface: 301.036	Volume: 305.625
Hydrophobic surface: 490.182	Hydrophilic surface: 109.846

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.