MMsINC Database Search


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MMsINC code: MMs01181080

Type: Neutral
Formula: C₂₅H₂₉NO₄

SMILES:

O1CCc2cc(ccc12)CN(Cc1cc2OCOc2cc1)C(=O)CC1CCCCC1

InChI:

InChI=1/C25H29NO4/c27-25(14-18-4-2-1-3-5-18)26(15-19-6-8-22-21(12-19)10-11-28-22)16-20-7-9-23-24(13-20)30-17-29-23/h6-9,12-13,18H,1-5,10-11,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.816 kcal/mol

Physical Properties
Molecular Weight: 407.51 g/mol	logS: -6.06546	SlogP: 5.38217	Reactive groups: 0

Topological Properties
Globularity: 0.0860138	Sterimol/B1: 2.32096	Sterimol/B2: 3.96988	Sterimol/B3: 5.22575
Sterimol/B4: 11.4058	Sterimol/L: 15.7499

Surface and Volume Properties
Accessible surface: 685.431	Positive charged surface: 498.272	Negative charged surface: 187.159	Volume: 402.125
Hydrophobic surface: 586.106	Hydrophilic surface: 99.325

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.