MMsINC Database Search


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MMsINC code: MMs00720320

Type: Neutral
Formula: C₂₄H₂₇NO₃

SMILES:

O(CCCCOc1c2nc(ccc2ccc1)C)c1ccc(OC)cc1CC=C

InChI:

InChI=1/C24H27NO3/c1-4-8-20-17-21(26-3)13-14-22(20)27-15-5-6-16-28-23-10-7-9-19-12-11-18(2)25-24(19)23/h4,7,9-14,17H,1,5-6,8,15-16H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.957 kcal/mol

Physical Properties
Molecular Weight: 377.484 g/mol	logS: -5.79399	SlogP: 5.51829	Reactive groups: 0

Topological Properties
Globularity: 0.014079	Sterimol/B1: 2.02381	Sterimol/B2: 3.10523	Sterimol/B3: 3.19841
Sterimol/B4: 9.23076	Sterimol/L: 20.5676

Surface and Volume Properties
Accessible surface: 737.372	Positive charged surface: 505.741	Negative charged surface: 226.038	Volume: 389.375
Hydrophobic surface: 659.903	Hydrophilic surface: 77.469

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: 1

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Ions/Tautomers related molecules: no related molecules available.