MMsINC Database Search


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MMsINC code: MMs01750688

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O(C)c1c2c3ncnc(N4CC(CC(C4)C)C)c3[nH]c2ccc1

InChI:

InChI=1/C18H22N4O/c1-11-7-12(2)9-22(8-11)18-17-16(19-10-20-18)15-13(21-17)5-4-6-14(15)23-3/h4-6,10-12,21H,7-9H2,1-3H3/t11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6934 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.83986	SlogP: 3.602	Reactive groups: 0

Topological Properties
Globularity: 0.0324989	Sterimol/B1: 2.29873	Sterimol/B2: 2.54852	Sterimol/B3: 3.96595
Sterimol/B4: 7.79513	Sterimol/L: 16.1019

Surface and Volume Properties
Accessible surface: 551.984	Positive charged surface: 417.061	Negative charged surface: 128.967	Volume: 307.875
Hydrophobic surface: 432.376	Hydrophilic surface: 119.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.