MMsINC Database Search


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MMsINC code: MMs01058463

Type: Neutral
Formula: C₂₂H₂₆N₄O₄

SMILES:

O1CCOC12CCN(CC2)C(=O)CN1N=Cc2c(n(c3c2cccc3)CCC)C1=O

InChI:

InChI=1/C22H26N4O4/c1-2-9-25-18-6-4-3-5-16(18)17-14-23-26(21(28)20(17)25)15-19(27)24-10-7-22(8-11-24)29-12-13-30-22/h3-6,14H,2,7-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0832 kcal/mol

Physical Properties
Molecular Weight: 410.474 g/mol	logS: -3.76151	SlogP: 2.4729	Reactive groups: 0

Topological Properties
Globularity: 0.0418545	Sterimol/B1: 2.05575	Sterimol/B2: 3.52112	Sterimol/B3: 3.74133
Sterimol/B4: 9.3331	Sterimol/L: 20.1675

Surface and Volume Properties
Accessible surface: 673.253	Positive charged surface: 485.247	Negative charged surface: 182.445	Volume: 387.125
Hydrophobic surface: 546.787	Hydrophilic surface: 126.466

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.