MMsINC Database Search


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MMsINC code: MMs00730121

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C(Nc1cc2c3c(n(c2cc1)CC)cccc3)C1CCC1

InChI:

InChI=1/C19H20N2O/c1-2-21-17-9-4-3-8-15(17)16-12-14(10-11-18(16)21)20-19(22)13-6-5-7-13/h3-4,8-13H,2,5-7H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4791 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -4.76885	SlogP: 4.8194	Reactive groups: 0

Topological Properties
Globularity: 0.0370833	Sterimol/B1: 2.48982	Sterimol/B2: 3.00241	Sterimol/B3: 4.07613
Sterimol/B4: 7.96128	Sterimol/L: 15.1287

Surface and Volume Properties
Accessible surface: 549.266	Positive charged surface: 220.671	Negative charged surface: 151.283	Volume: 299.25
Hydrophobic surface: 491.752	Hydrophilic surface: 57.514

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.