MMsINC Database Search


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MMsINC code: MMs00330889

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5983 kcal/mol

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

Topological Properties
Globularity: 0.0778189	Sterimol/B1: 2.47356	Sterimol/B2: 5.50325	Sterimol/B3: 5.75985
Sterimol/B4: 7.05305	Sterimol/L: 18.2641

Surface and Volume Properties
Accessible surface: 673.098	Positive charged surface: 518.707	Negative charged surface: 154.391	Volume: 366.875
Hydrophobic surface: 563.788	Hydrophilic surface: 109.31

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.