MMsINC Database Search


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MMsINC code: MMs01864047

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

O1Cc2c(nc3oc4c(ncnc4N(CCO)C)c3c2)CC1(C)C

InChI:

InChI=1/C17H20N4O3/c1-17(2)7-12-10(8-23-17)6-11-13-14(24-16(11)20-12)15(19-9-18-13)21(3)4-5-22/h6,9,22H,4-5,7-8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.139 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -4.19845	SlogP: 2.31717	Reactive groups: 0

Topological Properties
Globularity: 0.0602878	Sterimol/B1: 2.85473	Sterimol/B2: 4.29705	Sterimol/B3: 4.87793
Sterimol/B4: 5.21639	Sterimol/L: 17.0858

Surface and Volume Properties
Accessible surface: 560.387	Positive charged surface: 439.413	Negative charged surface: 116.156	Volume: 305.25
Hydrophobic surface: 354.128	Hydrophilic surface: 206.259

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.