MMsINC Database Search


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MMsINC code: MMs01751608

Type: Neutral
Formula: C₁₈H₂₂N₄O

SMILES:

O(CC)c1cc2c3ncnc(N4CC(CCC4)C)c3[nH]c2cc1

InChI:

InChI=1/C18H22N4O/c1-3-23-13-6-7-15-14(9-13)16-17(21-15)18(20-11-19-16)22-8-4-5-12(2)10-22/h6-7,9,11-12,21H,3-5,8,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0907 kcal/mol

Physical Properties
Molecular Weight: 310.401 g/mol	logS: -3.9653	SlogP: 3.7461	Reactive groups: 0

Topological Properties
Globularity: 0.0199	Sterimol/B1: 3.10123	Sterimol/B2: 3.14221	Sterimol/B3: 4.44165
Sterimol/B4: 5.54018	Sterimol/L: 18.9625

Surface and Volume Properties
Accessible surface: 575.179	Positive charged surface: 420.716	Negative charged surface: 148.522	Volume: 309
Hydrophobic surface: 439.758	Hydrophilic surface: 135.421

Pharmacophoric Properties
Hydrogen bond donors: 1	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.