MMsINC Database Search


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MMsINC code: MMs03792775

Type: Neutral
Formula: C₁₈H₁₇Cl₂N₃

SMILES:

Clc1cc(ccc1Cl)-c1n(C)c(nc1)NCc1cc(ccc1)C

InChI:

InChI=1/C18H17Cl2N3/c1-12-4-3-5-13(8-12)10-21-18-22-11-17(23(18)2)14-6-7-15(19)16(20)9-14/h3-9,11H,10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.204 kcal/mol

Physical Properties
Molecular Weight: 346.261 g/mol	logS: -6.38689	SlogP: 5.94002	Reactive groups: 0

Topological Properties
Globularity: 0.0543237	Sterimol/B1: 2.13259	Sterimol/B2: 2.88108	Sterimol/B3: 5.3437
Sterimol/B4: 5.59211	Sterimol/L: 18.5342

Surface and Volume Properties
Accessible surface: 597.703	Positive charged surface: 324.563	Negative charged surface: 273.141	Volume: 323
Hydrophobic surface: 556.011	Hydrophilic surface: 41.692

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.