MMsINC Database Search


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MMsINC code: MMs03453745

Type: Neutral
Formula: C₁₉H₁₈ClN₃O

SMILES:

Clc1ccc(N2CCN(CC2)C(=O)c2[nH]c3c(c2)cccc3)cc1

InChI:

InChI=1/C19H18ClN3O/c20-15-5-7-16(8-6-15)22-9-11-23(12-10-22)19(24)18-13-14-3-1-2-4-17(14)21-18/h1-8,13,21H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.251 kcal/mol

Physical Properties
Molecular Weight: 339.826 g/mol	logS: -4.47272	SlogP: 3.7837	Reactive groups: 0

Topological Properties
Globularity: 0.0550391	Sterimol/B1: 2.63673	Sterimol/B2: 3.73899	Sterimol/B3: 4.50175
Sterimol/B4: 5.8517	Sterimol/L: 18.328

Surface and Volume Properties
Accessible surface: 583.347	Positive charged surface: 312.287	Negative charged surface: 265.11	Volume: 313.5
Hydrophobic surface: 522.141	Hydrophilic surface: 61.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.