MMsINC Database Search


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MMsINC code: MMs00833954

Type: Neutral
Formula: C₁₉H₁₈N₂

SMILES:

n1c2c(CCC2)c(Nc2ccc(cc2)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0064 kcal/mol

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

Topological Properties
Globularity: 0.149145	Sterimol/B1: 2.56719	Sterimol/B2: 5.22185	Sterimol/B3: 5.56768
Sterimol/B4: 6.38853	Sterimol/L: 13.3507

Surface and Volume Properties
Accessible surface: 520.626	Positive charged surface: 333.739	Negative charged surface: 184.209	Volume: 284.125
Hydrophobic surface: 486.698	Hydrophilic surface: 33.928

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.