MMsINC Database Search


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MMsINC code: MMs03010302

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C24H22N2O4/c1-3-26-21-7-5-4-6-19(21)20-14-17(10-13-22(20)26)25-23(27)15-30-18-11-8-16(9-12-18)24(28)29-2/h4-14H,3,15H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.077 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -6.17122	SlogP: 4.8849	Reactive groups: 0

Topological Properties
Globularity: 0.0118099	Sterimol/B1: 2.13877	Sterimol/B2: 2.98048	Sterimol/B3: 3.67434
Sterimol/B4: 7.95088	Sterimol/L: 22.1718

Surface and Volume Properties
Accessible surface: 707.622	Positive charged surface: 440.529	Negative charged surface: 255.112	Volume: 389.25
Hydrophobic surface: 590.149	Hydrophilic surface: 117.473

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.