MMsINC Database Search


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MMsINC code: MMs01428069

Type: Neutral
Formula: C₁₈H₂₈N₂O₂

SMILES:

O1C(CN(CC1C)CC(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C18H28N2O2/c1-14(9-10-17-7-5-4-6-8-17)19-18(21)13-20-11-15(2)22-16(3)12-20/h4-8,14-16H,9-13H2,1-3H3,(H,19,21)/t14-,15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5594 kcal/mol

Physical Properties
Molecular Weight: 304.434 g/mol	logS: -2.96525	SlogP: 2.23307	Reactive groups: 0

Topological Properties
Globularity: 0.0429351	Sterimol/B1: 2.43316	Sterimol/B2: 3.29701	Sterimol/B3: 3.52158
Sterimol/B4: 7.8307	Sterimol/L: 18.171

Surface and Volume Properties
Accessible surface: 615.353	Positive charged surface: 436.898	Negative charged surface: 178.455	Volume: 326.625
Hydrophobic surface: 509.81	Hydrophilic surface: 105.543

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.