MMsINC Database Search


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MMsINC code: MMs03919545

Type: Neutral
Formula: C₂₀H₂₂N₂

SMILES:

n1c2c(cccc2)c(NC(CC)CC)cc1-c1ccccc1

InChI:

InChI=1/C20H22N2/c1-3-16(4-2)21-20-14-19(15-10-6-5-7-11-15)22-18-13-9-8-12-17(18)20/h5-14,16H,3-4H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.514 kcal/mol

Physical Properties
Molecular Weight: 290.41 g/mol	logS: -5.22302	SlogP: 5.5023	Reactive groups: 0

Topological Properties
Globularity: 0.129636	Sterimol/B1: 2.08543	Sterimol/B2: 3.03486	Sterimol/B3: 6.37438
Sterimol/B4: 8.99144	Sterimol/L: 13.6726

Surface and Volume Properties
Accessible surface: 548.807	Positive charged surface: 330.912	Negative charged surface: 207.872	Volume: 307.875
Hydrophobic surface: 488.524	Hydrophilic surface: 60.283

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.