MMsINC Database Search


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MMsINC code: MMs02488718

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O=[N+]([O-])c1c2c(nc3c(cccc3)c2NCCC([N+]([O-])(C)C)(C)C)ccc1

InChI:

InChI=1/C20H24N4O3/c1-20(2,24(3,4)27)12-13-21-19-14-8-5-6-9-15(14)22-16-10-7-11-17(18(16)19)23(25)26/h5-11H,12-13H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=204.514 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -5.49416	SlogP: 4.451	Reactive groups: 0

Topological Properties
Globularity: 0.0876881	Sterimol/B1: 2.24363	Sterimol/B2: 5.1127	Sterimol/B3: 5.19348
Sterimol/B4: 7.07727	Sterimol/L: 14.8422

Surface and Volume Properties
Accessible surface: 568.83	Positive charged surface: 338.292	Negative charged surface: 222.41	Volume: 349
Hydrophobic surface: 432.929	Hydrophilic surface: 135.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.