MMsINC Database Search


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MMsINC code: MMs00745674

Type: Neutral
Formula: C₂₃H₂₅NO₄

SMILES:

O(CCOCCOc1c2ncccc2ccc1)c1ccc(cc1OC)\C=C\C

InChI:

InChI=1/C23H25NO4/c1-3-6-18-10-11-20(22(17-18)25-2)27-15-13-26-14-16-28-21-9-4-7-19-8-5-12-24-23(19)21/h3-12,17H,13-16H2,1-2H3/b6-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.818 kcal/mol

Physical Properties
Molecular Weight: 379.456 g/mol	logS: -5.48863	SlogP: 4.7509	Reactive groups: 0

Topological Properties
Globularity: 0.122135	Sterimol/B1: 3.40847	Sterimol/B2: 4.7805	Sterimol/B3: 4.97492
Sterimol/B4: 7.98964	Sterimol/L: 18.9732

Surface and Volume Properties
Accessible surface: 736.007	Positive charged surface: 525.407	Negative charged surface: 205.421	Volume: 382
Hydrophobic surface: 683.658	Hydrophilic surface: 52.349

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.