MMsINC Database Search


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MMsINC code: MMs02007611

Type: Neutral
Formula: C₂₃H₂₆N₂O₅

SMILES:

O1CCN(CC1)c1c2c3c(cc1)C(=O)N(CCOC(=O)CCCC)C(=O)c3ccc2

InChI:

InChI=1/C23H26N2O5/c1-2-3-7-20(26)30-15-12-25-22(27)17-6-4-5-16-19(24-10-13-29-14-11-24)9-8-18(21(16)17)23(25)28/h4-6,8-9H,2-3,7,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.646 kcal/mol

Physical Properties
Molecular Weight: 410.47 g/mol	logS: -5.67924	SlogP: 3.0058	Reactive groups: 1

Topological Properties
Globularity: 0.0797907	Sterimol/B1: 2.53522	Sterimol/B2: 3.50969	Sterimol/B3: 4.97661
Sterimol/B4: 9.26684	Sterimol/L: 18.3802

Surface and Volume Properties
Accessible surface: 688.086	Positive charged surface: 502.844	Negative charged surface: 176.365	Volume: 389.75
Hydrophobic surface: 557.315	Hydrophilic surface: 130.771

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.