MMsINC Database Search


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MMsINC code: MMs00086878

Type: Neutral
Formula: C₂₀H₂₉NO₂

SMILES:

O1CCN(CC1)C(=O)c1ccc(cc1)C1CCC(CC1)CCC

InChI:

InChI=1/C20H29NO2/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20(22)21-12-14-23-15-13-21/h8-11,16-17H,2-7,12-15H2,1H3/t16-,17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5496 kcal/mol

Physical Properties
Molecular Weight: 315.457 g/mol	logS: -6.21014	SlogP: 4.2329	Reactive groups: 0

Topological Properties
Globularity: 0.0437835	Sterimol/B1: 3.19896	Sterimol/B2: 3.98121	Sterimol/B3: 4.19617
Sterimol/B4: 4.44225	Sterimol/L: 19.7921

Surface and Volume Properties
Accessible surface: 602.061	Positive charged surface: 462.723	Negative charged surface: 139.338	Volume: 333.875
Hydrophobic surface: 532.014	Hydrophilic surface: 70.047

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.