MMsINC Database Search


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MMsINC code: MMs01751704

Type: Neutral
Formula: C₁₇H₂₂N₄O₃

SMILES:

O(CC)c1cc2c3ncnc(N(CC(OC)OC)C)c3[nH]c2cc1

InChI:

InChI=1/C17H22N4O3/c1-5-24-11-6-7-13-12(8-11)15-16(20-13)17(19-10-18-15)21(2)9-14(22-3)23-4/h6-8,10,14,20H,5,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.949 kcal/mol

Physical Properties
Molecular Weight: 330.388 g/mol	logS: -3.17539	SlogP: 2.5649	Reactive groups: 0

Topological Properties
Globularity: 0.0384099	Sterimol/B1: 3.82486	Sterimol/B2: 3.85965	Sterimol/B3: 4.24936
Sterimol/B4: 6.19806	Sterimol/L: 18.9451

Surface and Volume Properties
Accessible surface: 600.638	Positive charged surface: 478.278	Negative charged surface: 116.628	Volume: 318.125
Hydrophobic surface: 481.338	Hydrophilic surface: 119.3

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.