MMsINC Database Search


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MMsINC code: MMs00709915

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O=C(NC(c1ccccc1C)c1ccc(cc1)C)N

InChI:

InChI=1/C16H18N2O/c1-11-7-9-13(10-8-11)15(18-16(17)19)14-6-4-3-5-12(14)2/h3-10,15H,1-2H3,(H3,17,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.102 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -4.19396	SlogP: 3.15664	Reactive groups: 0

Topological Properties
Globularity: 0.268208	Sterimol/B1: 3.83757	Sterimol/B2: 4.44375	Sterimol/B3: 4.97398
Sterimol/B4: 5.79827	Sterimol/L: 12.0606

Surface and Volume Properties
Accessible surface: 491.567	Positive charged surface: 293.345	Negative charged surface: 198.222	Volume: 262.25
Hydrophobic surface: 379.285	Hydrophilic surface: 112.282

Pharmacophoric Properties
Hydrogen bond donors: 2	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.