MMsINC Database Search


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MMsINC code: MMs00931885

Type: Neutral
Formula: C₂₀H₂₀N₂

SMILES:

n1c2c(CCC2)c(Nc2cc(ccc2)CC)c2c1cccc2

InChI:

InChI=1/C20H20N2/c1-2-14-7-5-8-15(13-14)21-20-16-9-3-4-11-18(16)22-19-12-6-10-17(19)20/h3-5,7-9,11,13H,2,6,10,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9814 kcal/mol

Physical Properties
Molecular Weight: 288.394 g/mol	logS: -5.15647	SlogP: 5.02941	Reactive groups: 0

Topological Properties
Globularity: 0.102755	Sterimol/B1: 3.11411	Sterimol/B2: 4.72487	Sterimol/B3: 5.11501
Sterimol/B4: 6.83013	Sterimol/L: 14.6139

Surface and Volume Properties
Accessible surface: 550.619	Positive charged surface: 362.897	Negative charged surface: 184.762	Volume: 300.375
Hydrophobic surface: 493.465	Hydrophilic surface: 57.154

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.