MMsINC Database Search


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MMsINC code: MMs00083683

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

O=C(NC1CCCCC1)N1c2c(cccc2)C(CC1(C)C)C

InChI:

InChI=1/C19H28N2O/c1-14-13-19(2,3)21(17-12-8-7-11-16(14)17)18(22)20-15-9-5-4-6-10-15/h7-8,11-12,14-15H,4-6,9-10,13H2,1-3H3,(H,20,22)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.627 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -4.34862	SlogP: 4.8211	Reactive groups: 0

Topological Properties
Globularity: 0.10639	Sterimol/B1: 2.72342	Sterimol/B2: 4.77665	Sterimol/B3: 5.1669
Sterimol/B4: 5.88137	Sterimol/L: 15.0433

Surface and Volume Properties
Accessible surface: 545.843	Positive charged surface: 387.003	Negative charged surface: 158.841	Volume: 314.375
Hydrophobic surface: 480.05	Hydrophilic surface: 65.793

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.