MMsINC Database Search


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MMsINC code: MMs02275084

Type: Neutral
Formula: C₂₇H₁₈N₂O₃

SMILES:

O(C)c1cc2c3c([nH]c2cc1)c1c(cc3-c2ccccc2)C(=O)N(C1=O)c1ccccc1

InChI:

InChI=1/C27H18N2O3/c1-32-18-12-13-22-20(14-18)23-19(16-8-4-2-5-9-16)15-21-24(25(23)28-22)27(31)29(26(21)30)17-10-6-3-7-11-17/h2-15,28H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.863 kcal/mol

Physical Properties
Molecular Weight: 418.452 g/mol	logS: -8.37193	SlogP: 5.7973	Reactive groups: 0

Topological Properties
Globularity: 0.015077	Sterimol/B1: 2.88565	Sterimol/B2: 3.27736	Sterimol/B3: 3.31146
Sterimol/B4: 8.98199	Sterimol/L: 19.5551

Surface and Volume Properties
Accessible surface: 667.286	Positive charged surface: 369.01	Negative charged surface: 284.194	Volume: 391.75
Hydrophobic surface: 575.285	Hydrophilic surface: 92.001

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.