MMsINC Database Search


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MMsINC code: MMs00566142

Type: Neutral
Formula: C₁₉H₂₂N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc3n(c12)C(C)C(=NN3CCO)c1ccc(cc1)C)C

InChI:

InChI=1/C19H22N6O3/c1-11-5-7-13(8-6-11)14-12(2)25-15-16(20-18(25)24(21-14)9-10-26)22(3)19(28)23(4)17(15)27/h5-8,12,26H,9-10H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6085 kcal/mol

Physical Properties
Molecular Weight: 382.424 g/mol	logS: -4.03391	SlogP: 1.70642	Reactive groups: 0

Topological Properties
Globularity: 0.0474363	Sterimol/B1: 2.67478	Sterimol/B2: 4.39728	Sterimol/B3: 4.47779
Sterimol/B4: 8.21531	Sterimol/L: 16.8043

Surface and Volume Properties
Accessible surface: 627.882	Positive charged surface: 465.059	Negative charged surface: 162.823	Volume: 352.75
Hydrophobic surface: 466.79	Hydrophilic surface: 161.092

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.