MMsINC Database Search


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MMsINC code: MMs02430334

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(N1c2c(CC1c1c3c([nH]c1)cccc3)cccc2)CC

InChI:

InChI=1/C19H18N2O/c1-2-19(22)21-17-10-6-3-7-13(17)11-18(21)15-12-20-16-9-5-4-8-14(15)16/h3-10,12,18,20H,2,11H2,1H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.0849 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -3.93178	SlogP: 4.30377	Reactive groups: 0

Topological Properties
Globularity: 0.116898	Sterimol/B1: 1.969	Sterimol/B2: 3.04993	Sterimol/B3: 4.57126
Sterimol/B4: 9.22517	Sterimol/L: 14.7849

Surface and Volume Properties
Accessible surface: 526.144	Positive charged surface: 314.48	Negative charged surface: 208.572	Volume: 290.875
Hydrophobic surface: 442.826	Hydrophilic surface: 83.318

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.