MMsINC Database Search


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MMsINC code: MMs03367084

Type: Neutral
Formula: C₂₁H₂₂N₂

SMILES:

n1c2c(cccc2)c(NC2CCCCC2)cc1-c1ccccc1

InChI:

InChI=1/C21H22N2/c1-3-9-16(10-4-1)20-15-21(22-17-11-5-2-6-12-17)18-13-7-8-14-19(18)23-20/h1,3-4,7-10,13-15,17H,2,5-6,11-12H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.2034 kcal/mol

Physical Properties
Molecular Weight: 302.421 g/mol	logS: -5.6362	SlogP: 5.6464	Reactive groups: 0

Topological Properties
Globularity: 0.0565015	Sterimol/B1: 2.46628	Sterimol/B2: 3.2673	Sterimol/B3: 3.67614
Sterimol/B4: 11.2156	Sterimol/L: 13.9986

Surface and Volume Properties
Accessible surface: 573.685	Positive charged surface: 347.431	Negative charged surface: 215.183	Volume: 319.25
Hydrophobic surface: 546.406	Hydrophilic surface: 27.279

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.