MMsINC Database Search


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MMsINC code: MMs03611876

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(N\N=C(\CC(C)C)/c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O/c1-14(2)13-18(16-7-5-4-6-8-16)20-21-19(22)17-11-9-15(3)10-12-17/h4-12,14H,13H2,1-3H3,(H,21,22)/b20-18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.38 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -5.55044	SlogP: 4.17522	Reactive groups: 0

Topological Properties
Globularity: 0.0462571	Sterimol/B1: 3.26834	Sterimol/B2: 3.30167	Sterimol/B3: 4.7075
Sterimol/B4: 6.29404	Sterimol/L: 16.3308

Surface and Volume Properties
Accessible surface: 574.267	Positive charged surface: 341.114	Negative charged surface: 233.153	Volume: 311.625
Hydrophobic surface: 487.426	Hydrophilic surface: 86.841

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.