MMsINC Database Search


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MMsINC code: MMs00681671

Type: Neutral
Formula: C₂₃H₃₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)CN1CCC(CC1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C23H30N2O2/c1-3-27-22-10-8-20(9-11-22)17-25-14-12-21(13-15-25)23(26)24-16-19-6-4-18(2)5-7-19/h4-11,21H,3,12-17H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3826 kcal/mol

Physical Properties
Molecular Weight: 366.505 g/mol	logS: -4.35717	SlogP: 4.45492	Reactive groups: 0

Topological Properties
Globularity: 0.047406	Sterimol/B1: 2.37132	Sterimol/B2: 3.23967	Sterimol/B3: 4.02435
Sterimol/B4: 10.0929	Sterimol/L: 19.5372

Surface and Volume Properties
Accessible surface: 707.196	Positive charged surface: 498.311	Negative charged surface: 208.885	Volume: 386.375
Hydrophobic surface: 627.081	Hydrophilic surface: 80.115

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

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Ions/Tautomers related molecules

MMs00681672
CHEMBRIDGE-ZINC01179513