MMsINC Database Search


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MMsINC code: MMs02262706

Type: Neutral
Formula: C₂₅H₂₂N₃O₂+

SMILES:

O(Cc1ccccc1)C=1C=2N(C=CC=1)C[n+]1c(N=2)c(OCc2ccccc2)ccc1

InChI:

InChI=1/C25H22N3O2/c1-3-9-20(10-4-1)17-29-22-13-7-15-27-19-28-16-8-14-23(25(28)26-24(22)27)30-18-21-11-5-2-6-12-21/h1-16H,17-19H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.743 kcal/mol

Physical Properties
Molecular Weight: 396.47 g/mol	logS: -4.95265	SlogP: 5.2834	Reactive groups: 0

Topological Properties
Globularity: 0.0875675	Sterimol/B1: 3.17153	Sterimol/B2: 3.61952	Sterimol/B3: 3.62041
Sterimol/B4: 8.87778	Sterimol/L: 14.1195

Surface and Volume Properties
Accessible surface: 686.387	Positive charged surface: 438.425	Negative charged surface: 247.963	Volume: 393.25
Hydrophobic surface: 626.57	Hydrophilic surface: 59.817

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.