MMsINC Database Search


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MMsINC code: MMs02260205

Type: Neutral
Formula: C₂₀H₁₈N₂

SMILES:

n1ccccc1CCNc1cc2Cc3c(-c2cc1)cccc3

InChI:

InChI=1/C20H18N2/c1-2-7-19-15(5-1)13-16-14-18(8-9-20(16)19)22-12-10-17-6-3-4-11-21-17/h1-9,11,14,22H,10,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7349 kcal/mol

Physical Properties
Molecular Weight: 286.378 g/mol	logS: -4.80275	SlogP: 4.30734	Reactive groups: 0

Topological Properties
Globularity: 0.018713	Sterimol/B1: 2.94553	Sterimol/B2: 3.28608	Sterimol/B3: 3.60377
Sterimol/B4: 4.78836	Sterimol/L: 18.7594

Surface and Volume Properties
Accessible surface: 566.415	Positive charged surface: 354.82	Negative charged surface: 200.482	Volume: 298.125
Hydrophobic surface: 539.706	Hydrophilic surface: 26.709

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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Ions/Tautomers related molecules: no related molecules available.