MMsINC Database Search


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MMsINC code: MMs01835411

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

o1c2c(ncnc2NCCO)c2c3c(CCC3)c(nc12)CC(C)C

InChI:

InChI=1/C18H22N4O2/c1-10(2)8-13-11-4-3-5-12(11)14-15-16(24-18(14)22-13)17(19-6-7-23)21-9-20-15/h9-10,23H,3-8H2,1-2H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0773 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -5.55326	SlogP: 2.86231	Reactive groups: 0

Topological Properties
Globularity: 0.0345841	Sterimol/B1: 2.26241	Sterimol/B2: 2.4065	Sterimol/B3: 4.02086
Sterimol/B4: 8.22862	Sterimol/L: 16.6084

Surface and Volume Properties
Accessible surface: 591.016	Positive charged surface: 462.427	Negative charged surface: 123.143	Volume: 317.375
Hydrophobic surface: 387.042	Hydrophilic surface: 203.974

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.