MMsINC Database Search


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MMsINC code: MMs01852019

Type: Neutral
Formula: C₁₉H₂₂N₄O₃

SMILES:

O(C)c1c2c3ncnc(N4CC(CCC4)C(OCC)=O)c3[nH]c2ccc1

InChI:

InChI=1/C19H22N4O3/c1-3-26-19(24)12-6-5-9-23(10-12)18-17-16(20-11-21-18)15-13(22-17)7-4-8-14(15)25-2/h4,7-8,11-12,22H,3,5-6,9-10H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.724 kcal/mol

Physical Properties
Molecular Weight: 354.41 g/mol	logS: -3.72641	SlogP: 2.8992	Reactive groups: 0

Topological Properties
Globularity: 0.0196677	Sterimol/B1: 2.49752	Sterimol/B2: 3.80047	Sterimol/B3: 4.89877
Sterimol/B4: 5.14114	Sterimol/L: 19.6146

Surface and Volume Properties
Accessible surface: 620.978	Positive charged surface: 465.913	Negative charged surface: 149.388	Volume: 337
Hydrophobic surface: 477.856	Hydrophilic surface: 143.122

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.