MMsINC Database Search


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MMsINC code: MMs00828174

Type: Neutral
Formula: C₁₉H₂₆N₂O

SMILES:

O=C(NC12CC3CC(C1)CC(C2)C3)Nc1ccc(cc1)CC

InChI:

InChI=1/C19H26N2O/c1-2-13-3-5-17(6-4-13)20-18(22)21-19-10-14-7-15(11-19)9-16(8-14)12-19/h3-6,14-16H,2,7-12H2,1H3,(H2,20,21,22)/t14-,15+,16-,19-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6646 kcal/mol

Physical Properties
Molecular Weight: 298.43 g/mol	logS: -5.24381	SlogP: 4.33927	Reactive groups: 0

Topological Properties
Globularity: 0.0635752	Sterimol/B1: 3.11291	Sterimol/B2: 3.21012	Sterimol/B3: 4.72988
Sterimol/B4: 5.07646	Sterimol/L: 16.9288

Surface and Volume Properties
Accessible surface: 552.436	Positive charged surface: 412.312	Negative charged surface: 140.125	Volume: 309.625
Hydrophobic surface: 480.762	Hydrophilic surface: 71.674

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.