MMsINC Database Search


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MMsINC code: MMs01280225

Type: Neutral
Formula: C₁₅H₂₀N₂O

SMILES:

O=C1NC(Cc2ccccc2)=C(N1CCCC)C

InChI:

InChI=1/C15H20N2O/c1-3-4-10-17-12(2)14(16-15(17)18)11-13-8-6-5-7-9-13/h5-9H,3-4,10-11H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4296 kcal/mol

Physical Properties
Molecular Weight: 244.338 g/mol	logS: -3.16503	SlogP: 3.28587	Reactive groups: 0

Topological Properties
Globularity: 0.0741006	Sterimol/B1: 3.39711	Sterimol/B2: 3.70126	Sterimol/B3: 3.79184
Sterimol/B4: 4.79253	Sterimol/L: 15.9116

Surface and Volume Properties
Accessible surface: 496.982	Positive charged surface: 327.357	Negative charged surface: 169.625	Volume: 260.375
Hydrophobic surface: 405.913	Hydrophilic surface: 91.069

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.