MMsINC Database Search


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MMsINC code: MMs01974448

Type: Neutral
Formula: C₁₈H₂₃NO₂

SMILES:

O(C(=O)C12CC3(CC(C1)CC(C3)C2)c1ccc(N)cc1)C

InChI:

InChI=1/C18H23NO2/c1-21-16(20)18-9-12-6-13(10-18)8-17(7-12,11-18)14-2-4-15(19)5-3-14/h2-5,12-13H,6-11,19H2,1H3/t12-,13+,17+,18-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4134 kcal/mol

Physical Properties
Molecular Weight: 285.387 g/mol	logS: -4.61962	SlogP: 3.2798	Reactive groups: 0

Topological Properties
Globularity: 0.107651	Sterimol/B1: 2.08157	Sterimol/B2: 3.6242	Sterimol/B3: 3.62503
Sterimol/B4: 7.34856	Sterimol/L: 15.4543

Surface and Volume Properties
Accessible surface: 510.439	Positive charged surface: 387.723	Negative charged surface: 122.715	Volume: 283.25
Hydrophobic surface: 423.438	Hydrophilic surface: 87.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.