MMsINC Database Search


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MMsINC code: MMs01372860

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(NC1CCCc2c1cccc2)c1cc(N(C)C)ccc1

InChI:

InChI=1/C19H22N2O/c1-21(2)16-10-5-9-15(13-16)19(22)20-18-12-6-8-14-7-3-4-11-17(14)18/h3-5,7,9-11,13,18H,6,8,12H2,1-2H3,(H,20,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8701 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -4.12718	SlogP: 3.65547	Reactive groups: 0

Topological Properties
Globularity: 0.0756859	Sterimol/B1: 3.57658	Sterimol/B2: 3.83151	Sterimol/B3: 4.33782
Sterimol/B4: 5.04271	Sterimol/L: 15.9733

Surface and Volume Properties
Accessible surface: 558.971	Positive charged surface: 390.606	Negative charged surface: 168.364	Volume: 305.625
Hydrophobic surface: 529.534	Hydrophilic surface: 29.437

Pharmacophoric Properties
Hydrogen bond donors: 1	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.