MMsINC Database Search


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MMsINC code: MMs01067126

Type: Neutral
Formula: C₂₄H₂₅N₅O₂

SMILES:

O=C1N(N=C(c2c1nn(c2C)-c1ccccc1)C)CC(=O)NCc1ccc(cc1)CC

InChI:

InChI=1/C24H25N5O2/c1-4-18-10-12-19(13-11-18)14-25-21(30)15-28-24(31)23-22(16(2)26-28)17(3)29(27-23)20-8-6-5-7-9-20/h5-13H,4,14-15H2,1-3H3,(H,25,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.317 kcal/mol

Physical Properties
Molecular Weight: 415.497 g/mol	logS: -5.64265	SlogP: 3.50569	Reactive groups: 0

Topological Properties
Globularity: 0.0251843	Sterimol/B1: 2.96608	Sterimol/B2: 4.24578	Sterimol/B3: 4.34805
Sterimol/B4: 6.30651	Sterimol/L: 23.7247

Surface and Volume Properties
Accessible surface: 737.835	Positive charged surface: 443.593	Negative charged surface: 294.242	Volume: 407.375
Hydrophobic surface: 581.056	Hydrophilic surface: 156.779

Pharmacophoric Properties
Hydrogen bond donors: 1	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.