MMsINC Database Search


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MMsINC code: MMs00968761

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)CCNC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H18ClN3O/c19-14-7-5-13(6-8-14)11-12-20-18(23)10-9-17-21-15-3-1-2-4-16(15)22-17/h1-8H,9-12H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1466 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.28958	SlogP: 3.50774	Reactive groups: 0

Topological Properties
Globularity: 0.0253329	Sterimol/B1: 2.85451	Sterimol/B2: 3.47693	Sterimol/B3: 4.06138
Sterimol/B4: 4.31986	Sterimol/L: 21.7307

Surface and Volume Properties
Accessible surface: 620.693	Positive charged surface: 353.907	Negative charged surface: 266.786	Volume: 313
Hydrophobic surface: 527.069	Hydrophilic surface: 93.624

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.