MMsINC Database Search


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MMsINC code: MMs00468315

Type: Neutral
Formula: C₁₉H₂₂N₂O

SMILES:

O=C(NCCCc1ccccc1)C1NCc2c(C1)cccc2

InChI:

InChI=1/C19H22N2O/c22-19(20-12-6-9-15-7-2-1-3-8-15)18-13-16-10-4-5-11-17(16)14-21-18/h1-5,7-8,10-11,18,21H,6,9,12-14H2,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4841 kcal/mol

Physical Properties
Molecular Weight: 294.398 g/mol	logS: -3.51296	SlogP: 2.71624	Reactive groups: 0

Topological Properties
Globularity: 0.042811	Sterimol/B1: 2.87127	Sterimol/B2: 3.59348	Sterimol/B3: 4.37666
Sterimol/B4: 5.41662	Sterimol/L: 18.6592

Surface and Volume Properties
Accessible surface: 588.94	Positive charged surface: 377.969	Negative charged surface: 210.971	Volume: 308.5
Hydrophobic surface: 517.272	Hydrophilic surface: 71.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.