MMsINC Database Search


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MMsINC code: MMs02869116

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C(CC)C

InChI:

InChI=1/C19H22N2O/c1-4-13(3)19(22)20-14-10-11-18-16(12-14)15-8-6-7-9-17(15)21(18)5-2/h6-13H,4-5H2,1-3H3,(H,20,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6341 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.87089	SlogP: 5.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0229781	Sterimol/B1: 2.72773	Sterimol/B2: 3.01059	Sterimol/B3: 4.92333
Sterimol/B4: 5.80694	Sterimol/L: 15.8284

Surface and Volume Properties
Accessible surface: 570.78	Positive charged surface: 349.126	Negative charged surface: 209.426	Volume: 308.75
Hydrophobic surface: 473.931	Hydrophilic surface: 96.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.