MMsINC Database Search


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MMsINC code: MMs03236998

Type: Neutral
Formula: C₂₀H₂₁N

SMILES:

N(c1ccc(cc1)CCCC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H21N/c1-2-3-6-16-9-12-19(13-10-16)21-20-14-11-17-7-4-5-8-18(17)15-20/h4-5,7-15,21H,2-3,6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0589 kcal/mol

Physical Properties
Molecular Weight: 275.395 g/mol	logS: -6.90266	SlogP: 5.92597	Reactive groups: 0

Topological Properties
Globularity: 0.0371331	Sterimol/B1: 2.53652	Sterimol/B2: 3.40808	Sterimol/B3: 4.00673
Sterimol/B4: 6.85132	Sterimol/L: 16.7172

Surface and Volume Properties
Accessible surface: 568.071	Positive charged surface: 348.752	Negative charged surface: 209.585	Volume: 299.625
Hydrophobic surface: 526.156	Hydrophilic surface: 41.915

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.