MMsINC Database Search


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MMsINC code: MMs03363875

Type: Neutral
Formula: C₁₇H₂₂N₄O

SMILES:

OC(CNc1nc2c(c3n(cnc13)CC(C)C)cccc2)C

InChI:

InChI=1/C17H22N4O/c1-11(2)9-21-10-19-15-16(21)13-6-4-5-7-14(13)20-17(15)18-8-12(3)22/h4-7,10-12,22H,8-9H2,1-3H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0813 kcal/mol

Physical Properties
Molecular Weight: 298.39 g/mol	logS: -3.25027	SlogP: 3.2996	Reactive groups: 0

Topological Properties
Globularity: 0.0455515	Sterimol/B1: 2.46167	Sterimol/B2: 2.56667	Sterimol/B3: 4.17435
Sterimol/B4: 8.73185	Sterimol/L: 16.1587

Surface and Volume Properties
Accessible surface: 562.001	Positive charged surface: 389.708	Negative charged surface: 167.153	Volume: 303.125
Hydrophobic surface: 397.834	Hydrophilic surface: 164.167

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.