MMsINC Database Search


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MMsINC code: MMs02205036

Type: Neutral
Formula: C₂₄H₂₂N₂O₄

SMILES:

O(C)c1cc(N(C(=O)C)CCCN2C(=O)c3c4c(cccc4ccc3)C2=O)ccc1

InChI:

InChI=1/C24H22N2O4/c1-16(27)25(18-9-5-10-19(15-18)30-2)13-6-14-26-23(28)20-11-3-7-17-8-4-12-21(22(17)20)24(26)29/h3-5,7-12,15H,6,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2719 kcal/mol

Physical Properties
Molecular Weight: 402.45 g/mol	logS: -5.96256	SlogP: 3.8876	Reactive groups: 0

Topological Properties
Globularity: 0.103785	Sterimol/B1: 2.10935	Sterimol/B2: 2.9869	Sterimol/B3: 5.80632
Sterimol/B4: 8.09276	Sterimol/L: 16.48

Surface and Volume Properties
Accessible surface: 671.382	Positive charged surface: 412.661	Negative charged surface: 247.91	Volume: 382
Hydrophobic surface: 565.967	Hydrophilic surface: 105.415

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.