MMsINC Database Search


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MMsINC code: MMs02865170

Type: Neutral
Formula: C₁₈H₁₉ClN₂

SMILES:

Clc1cc2nc3c(C4C=C(CC(C4)C3)CC)c(N)c2cc1

InChI:

InChI=1/C18H19ClN2/c1-2-10-5-11-7-12(6-10)17-16(8-11)21-15-9-13(19)3-4-14(15)18(17)20/h3-4,6,9,11-12H,2,5,7-8H2,1H3,(H2,20,21)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.9449 kcal/mol

Physical Properties
Molecular Weight: 298.817 g/mol	logS: -4.96217	SlogP: 4.85647	Reactive groups: 0

Topological Properties
Globularity: 0.154878	Sterimol/B1: 2.75419	Sterimol/B2: 2.82204	Sterimol/B3: 5.29491
Sterimol/B4: 5.97799	Sterimol/L: 15.2492

Surface and Volume Properties
Accessible surface: 512.184	Positive charged surface: 310.666	Negative charged surface: 196.755	Volume: 289.125
Hydrophobic surface: 426.515	Hydrophilic surface: 85.669

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.