MMsINC Database Search


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MMsINC code: MMs02213702

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

O=[N+]([O-])C(C(Nc1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C16H18N2O2/c1-2-15(18(19)20)16(13-9-5-3-6-10-13)17-14-11-7-4-8-12-14/h3-12,15-17H,2H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.427 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.23893	SlogP: 3.9906	Reactive groups: 1

Topological Properties
Globularity: 0.211918	Sterimol/B1: 3.61661	Sterimol/B2: 3.75886	Sterimol/B3: 4.19842
Sterimol/B4: 7.82792	Sterimol/L: 13.511

Surface and Volume Properties
Accessible surface: 500.075	Positive charged surface: 268.674	Negative charged surface: 231.401	Volume: 271.125
Hydrophobic surface: 407.409	Hydrophilic surface: 92.666

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.