MMsINC Database Search


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MMsINC code: MMs00330890

Type: Neutral
Formula: C₁₉H₂₅N₅O₄

SMILES:

O(CC(O)Cn1c2c(nc1N(C)C)N(C)C(=O)N(C)C2=O)c1cc(ccc1)C

InChI:

InChI=1/C19H25N5O4/c1-12-7-6-8-14(9-12)28-11-13(25)10-24-15-16(20-18(24)21(2)3)22(4)19(27)23(5)17(15)26/h6-9,13,25H,10-11H2,1-5H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7135 kcal/mol

Physical Properties
Molecular Weight: 387.44 g/mol	logS: -3.33358	SlogP: 1.60562	Reactive groups: 0

Topological Properties
Globularity: 0.0764172	Sterimol/B1: 2.34222	Sterimol/B2: 5.55106	Sterimol/B3: 5.88659
Sterimol/B4: 6.55058	Sterimol/L: 18.5695

Surface and Volume Properties
Accessible surface: 665.043	Positive charged surface: 515.011	Negative charged surface: 150.033	Volume: 368.25
Hydrophobic surface: 556.727	Hydrophilic surface: 108.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.