MMsINC Database Search


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MMsINC code: MMs01891710

Type: Neutral
Formula: C₁₉H₁₇Cl₂N₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2[nH]c3c(c2)cc(Cl)cc3)ccc1

InChI:

InChI=1/C19H17Cl2N3O/c20-14-2-1-3-16(12-14)23-6-8-24(9-7-23)19(25)18-11-13-10-15(21)4-5-17(13)22-18/h1-5,10-12,22H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.809 kcal/mol

Physical Properties
Molecular Weight: 374.271 g/mol	logS: -5.20701	SlogP: 4.4371	Reactive groups: 0

Topological Properties
Globularity: 0.0662154	Sterimol/B1: 2.51902	Sterimol/B2: 3.73961	Sterimol/B3: 4.10434
Sterimol/B4: 7.24016	Sterimol/L: 18.5058

Surface and Volume Properties
Accessible surface: 604.141	Positive charged surface: 290.791	Negative charged surface: 307.47	Volume: 329.75
Hydrophobic surface: 543.063	Hydrophilic surface: 61.078

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.