MMsINC Database Search


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MMsINC code: MMs01811819

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

o1c2c(ncnc2NCCO)c2c3c(CCCC3)c(nc12)CCC

InChI:

InChI=1/C18H22N4O2/c1-2-5-13-11-6-3-4-7-12(11)14-15-16(24-18(14)22-13)17(19-8-9-23)21-10-20-15/h10,23H,2-9H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8329 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -5.55326	SlogP: 3.00641	Reactive groups: 0

Topological Properties
Globularity: 0.0304113	Sterimol/B1: 2.30325	Sterimol/B2: 2.59244	Sterimol/B3: 3.39136
Sterimol/B4: 9.03119	Sterimol/L: 16.4805

Surface and Volume Properties
Accessible surface: 586.078	Positive charged surface: 464.525	Negative charged surface: 116.1	Volume: 316.375
Hydrophobic surface: 395.89	Hydrophilic surface: 190.188

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.