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MMsINC code: MMs01177997

Type: Tautomer
Formula: C₁₈H₂₀N₂

SMILES:

n1(c2c(cc1CNCCc1ccccc1)cccc2)C

InChI:

InChI=1/C18H20N2/c1-20-17(13-16-9-5-6-10-18(16)20)14-19-12-11-15-7-3-2-4-8-15/h2-10,13,19H,11-12,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.762 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.29158	SlogP: 4.13617	Reactive groups: 0

Topological Properties
Globularity: 0.0300736	Sterimol/B1: 2.04907	Sterimol/B2: 2.84712	Sterimol/B3: 3.4282
Sterimol/B4: 6.45712	Sterimol/L: 17.993

Surface and Volume Properties
Accessible surface: 551.518	Positive charged surface: 356.829	Negative charged surface: 189.129	Volume: 288
Hydrophobic surface: 526.574	Hydrophilic surface: 24.944

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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Parent related molecule:

MMs01177996
COMGENEX-ZINC06675641