MMsINC Database Search


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MMsINC code: MMs00974427

Type: Neutral
Formula: C₁₉H₂₀N₂

SMILES:

[nH]1c2c(CCCC2Nc2ccccc2)c2cc(ccc12)C

InChI:

InChI=1/C19H20N2/c1-13-10-11-17-16(12-13)15-8-5-9-18(19(15)21-17)20-14-6-3-2-4-7-14/h2-4,6-7,10-12,18,20-21H,5,8-9H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5759 kcal/mol

Physical Properties
Molecular Weight: 276.383 g/mol	logS: -4.45339	SlogP: 5.06129	Reactive groups: 0

Topological Properties
Globularity: 0.0685929	Sterimol/B1: 3.42793	Sterimol/B2: 3.86539	Sterimol/B3: 4.56148
Sterimol/B4: 5.15738	Sterimol/L: 16.9473

Surface and Volume Properties
Accessible surface: 541.72	Positive charged surface: 339.124	Negative charged surface: 196.968	Volume: 288.875
Hydrophobic surface: 506.437	Hydrophilic surface: 35.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.