MMsINC Database Search


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MMsINC code: MMs03212013

Type: Neutral
Formula: C₂₃H₂₂N₃O+

SMILES:

O=C(Nc1cc2c(c3c([n+](CC)c2-c2ccccc2)cc(N)cc3)cc1)C

InChI:

InChI=1/C23H21N3O/c1-3-26-22-13-17(24)9-11-20(22)19-12-10-18(25-15(2)27)14-21(19)23(26)16-7-5-4-6-8-16/h4-14,24H,3H2,1-2H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.693 kcal/mol

Physical Properties
Molecular Weight: 356.449 g/mol	logS: -6.37364	SlogP: 4.7744	Reactive groups: 0

Topological Properties
Globularity: 0.0590941	Sterimol/B1: 2.08142	Sterimol/B2: 4.84738	Sterimol/B3: 5.2662
Sterimol/B4: 7.91393	Sterimol/L: 15.9882

Surface and Volume Properties
Accessible surface: 612.02	Positive charged surface: 375.219	Negative charged surface: 221.919	Volume: 355.25
Hydrophobic surface: 464.277	Hydrophilic surface: 147.743

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