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MMsINC code: MMs01922928

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O(C)c1cc2c3N=CN(CC4N(CCC4)CC)C(=O)c3[nH]c2cc1

InChI:

InChI=1/C18H22N4O2/c1-3-21-8-4-5-12(21)10-22-11-19-16-14-9-13(24-2)6-7-15(14)20-17(16)18(22)23/h6-7,9,11-12,20H,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)=48.1693 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.25242	SlogP: 2.7764	Reactive groups: 0

Topological Properties
Globularity: 0.0416231	Sterimol/B1: 2.52177	Sterimol/B2: 2.91421	Sterimol/B3: 4.12705
Sterimol/B4: 5.71204	Sterimol/L: 18.6888

Surface and Volume Properties
Accessible surface: 583.666	Positive charged surface: 429.174	Negative charged surface: 148.977	Volume: 317.75
Hydrophobic surface: 459.661	Hydrophilic surface: 124.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01922929
IBS-ZINC05101143