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MMsINC code: MMs01772012

Type: Neutral
Formula: C₂₃H₂₃N₄O+

SMILES:

OCCCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(C)c1Cc1ccccc1

InChI:

InChI=1/C23H22N4O/c1-16-18(14-17-8-3-2-4-9-17)22(25-12-7-13-28)27-21-11-6-5-10-20(21)26-23(27)19(16)15-24/h2-6,8-11,28H,7,12-14H2,1H3,(H,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=165.019 kcal/mol

Physical Properties
Molecular Weight: 371.464 g/mol	logS: -6.13311	SlogP: 3.47177	Reactive groups: 0

Topological Properties
Globularity: 0.29818	Sterimol/B1: 2.6486	Sterimol/B2: 4.89634	Sterimol/B3: 7.15302
Sterimol/B4: 7.48743	Sterimol/L: 14.9871

Surface and Volume Properties
Accessible surface: 618.444	Positive charged surface: 385.621	Negative charged surface: 232.823	Volume: 368.125
Hydrophobic surface: 448.302	Hydrophilic surface: 170.142

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