MMsINC Database Search


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MMsINC code: MMs00707101

Type: Neutral
Formula: C₁₉H₂₀N₂O

SMILES:

O=C1N(C(=Nc2c1cccc2)CCCC)c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O/c1-3-4-9-18-20-17-8-6-5-7-16(17)19(22)21(18)15-12-10-14(2)11-13-15/h5-8,10-13H,3-4,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4833 kcal/mol

Physical Properties
Molecular Weight: 292.382 g/mol	logS: -5.62281	SlogP: 4.87562	Reactive groups: 0

Topological Properties
Globularity: 0.0768085	Sterimol/B1: 2.38196	Sterimol/B2: 3.56149	Sterimol/B3: 3.68674
Sterimol/B4: 10.8004	Sterimol/L: 15.1342

Surface and Volume Properties
Accessible surface: 565.939	Positive charged surface: 364.753	Negative charged surface: 201.186	Volume: 301.5
Hydrophobic surface: 503.898	Hydrophilic surface: 62.041

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.