MMsINC Database Search


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MMsINC code: MMs01531186

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

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

InChI:

InChI=1/C18H24N2O/c1-12-2-4-16(5-3-12)19-17(21)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h2-5,13-15H,6-11H2,1H3,(H2,19,20,21)/t13-,14+,15-,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7028 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -4.72859	SlogP: 4.08532	Reactive groups: 0

Topological Properties
Globularity: 0.0732087	Sterimol/B1: 2.86416	Sterimol/B2: 3.86657	Sterimol/B3: 3.91017
Sterimol/B4: 5.17508	Sterimol/L: 15.6231

Surface and Volume Properties
Accessible surface: 524.929	Positive charged surface: 383.207	Negative charged surface: 141.723	Volume: 288.125
Hydrophobic surface: 476.305	Hydrophilic surface: 48.624

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.