MMsINC Database Search


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MMsINC code: MMs00873094

Type: Neutral
Formula: C₂₄H₂₉NO₄

SMILES:

O(C(=O)CCC)c1c2c(c3n(CCCC)c(C)c(c3c1)C(OCC)=O)cccc2

InChI:

InChI=1/C24H29NO4/c1-5-8-14-25-16(4)22(24(27)28-7-3)19-15-20(29-21(26)11-6-2)17-12-9-10-13-18(17)23(19)25/h9-10,12-13,15H,5-8,11,14H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3875 kcal/mol

Physical Properties
Molecular Weight: 395.499 g/mol	logS: -6.58371	SlogP: 6.05162	Reactive groups: 0

Topological Properties
Globularity: 0.111061	Sterimol/B1: 2.08572	Sterimol/B2: 3.51444	Sterimol/B3: 6.21274
Sterimol/B4: 11.5453	Sterimol/L: 16.5591

Surface and Volume Properties
Accessible surface: 725.237	Positive charged surface: 461.052	Negative charged surface: 248.954	Volume: 401.25
Hydrophobic surface: 587.92	Hydrophilic surface: 137.317

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.