MMsINC Database Search


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MMsINC code: MMs03411341

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O=C1Nc2c(nc(cc2C)C(C)C)N(c2ncccc12)CC

InChI:

InChI=1/C17H20N4O/c1-5-21-15-12(7-6-8-18-15)17(22)20-14-11(4)9-13(10(2)3)19-16(14)21/h6-10H,5H2,1-4H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.238 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -2.77149	SlogP: 3.63212	Reactive groups: 0

Topological Properties
Globularity: 0.254516	Sterimol/B1: 2.15597	Sterimol/B2: 2.6803	Sterimol/B3: 6.94745
Sterimol/B4: 7.00757	Sterimol/L: 13.2493

Surface and Volume Properties
Accessible surface: 535.909	Positive charged surface: 364.877	Negative charged surface: 171.031	Volume: 296.125
Hydrophobic surface: 403.527	Hydrophilic surface: 132.382

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.