MMsINC Database Search


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MMsINC code: MMs00855168

Type: Neutral
Formula: C₁₉H₁₈N₂

SMILES:

n1c2c(CCC2)c(Nc2ccccc2)c2cc(ccc12)C

InChI:

InChI=1/C19H18N2/c1-13-10-11-18-16(12-13)19(15-8-5-9-17(15)21-18)20-14-6-3-2-4-7-14/h2-4,6-7,10-12H,5,8-9H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8069 kcal/mol

Physical Properties
Molecular Weight: 274.367 g/mol	logS: -4.64125	SlogP: 4.77546	Reactive groups: 0

Topological Properties
Globularity: 0.169863	Sterimol/B1: 3.02149	Sterimol/B2: 4.4172	Sterimol/B3: 4.81906
Sterimol/B4: 8.16585	Sterimol/L: 13.0514

Surface and Volume Properties
Accessible surface: 523.785	Positive charged surface: 333.53	Negative charged surface: 187.947	Volume: 285
Hydrophobic surface: 488.948	Hydrophilic surface: 34.837

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.