MMsINC Database Search


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MMsINC code: MMs02879803

Type: Neutral
Formula: C₂₃H₂₅N₂O₂+

SMILES:

o1c2c([n+](CCC)c1\C=C\C=C/1\Oc3c(N\1CCC)cccc3)cccc2

InChI:

InChI=1/C23H25N2O2/c1-3-16-24-18-10-5-7-12-20(18)26-22(24)14-9-15-23-25(17-4-2)19-11-6-8-13-21(19)27-23/h5-15H,3-4,16-17H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.588 kcal/mol

Physical Properties
Molecular Weight: 361.465 g/mol	logS: -6.12218	SlogP: 5.5603	Reactive groups: 0

Topological Properties
Globularity: 0.025844	Sterimol/B1: 2.11719	Sterimol/B2: 2.45567	Sterimol/B3: 3.43135
Sterimol/B4: 9.67003	Sterimol/L: 17.8803

Surface and Volume Properties
Accessible surface: 632.609	Positive charged surface: 410.08	Negative charged surface: 222.529	Volume: 370
Hydrophobic surface: 568.092	Hydrophilic surface: 64.517

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.