MMsINC Database Search


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MMsINC code: MMs00794897

Type: Neutral
Formula: C₂₄H₃₁NO₂

SMILES:

O(CCCCN1CCC(CC1)Cc1ccccc1)c1cc(ccc1)C(=O)C

InChI:

InChI=1/C24H31NO2/c1-20(26)23-10-7-11-24(19-23)27-17-6-5-14-25-15-12-22(13-16-25)18-21-8-3-2-4-9-21/h2-4,7-11,19,22H,5-6,12-18H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7709 kcal/mol

Physical Properties
Molecular Weight: 365.517 g/mol	logS: -4.82049	SlogP: 5.00287	Reactive groups: 0

Topological Properties
Globularity: 0.0261985	Sterimol/B1: 3.3001	Sterimol/B2: 3.8244	Sterimol/B3: 4.69676
Sterimol/B4: 5.98724	Sterimol/L: 22.6404

Surface and Volume Properties
Accessible surface: 708.594	Positive charged surface: 484.714	Negative charged surface: 223.88	Volume: 391.25
Hydrophobic surface: 660.431	Hydrophilic surface: 48.163

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules

MMs00794898
CHEMBRIDGE-ZINC04832162