MMsINC Database Search


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MMsINC code: MMs00794682

Type: Neutral
Formula: C₁₇H₁₈N₂O

SMILES:

O=C(N\N=C(/CCC)\c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H18N2O/c1-2-9-16(14-10-5-3-6-11-14)18-19-17(20)15-12-7-4-8-13-15/h3-8,10-13H,2,9H2,1H3,(H,19,20)/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.442 kcal/mol

Physical Properties
Molecular Weight: 266.344 g/mol	logS: -4.5613	SlogP: 3.6208	Reactive groups: 0

Topological Properties
Globularity: 0.046361	Sterimol/B1: 2.58047	Sterimol/B2: 2.8545	Sterimol/B3: 3.47079
Sterimol/B4: 8.17005	Sterimol/L: 15.3252

Surface and Volume Properties
Accessible surface: 527.564	Positive charged surface: 303.638	Negative charged surface: 223.926	Volume: 275.875
Hydrophobic surface: 449.989	Hydrophilic surface: 77.575

Pharmacophoric Properties
Hydrogen bond donors: 1	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.