MMsINC Database Search


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MMsINC code: MMs01242098

Type: Neutral
Formula: C₂₅H₂₂N₃O+

SMILES:

o1c(cnc1-c1cc2[n+](CC)c(n(c2cc1)-c1ccccc1)C)-c1ccccc1

InChI:

InChI=1/C25H22N3O/c1-3-27-18(2)28(21-12-8-5-9-13-21)22-15-14-20(16-23(22)27)25-26-17-24(29-25)19-10-6-4-7-11-19/h4-17H,3H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8609 kcal/mol

Physical Properties
Molecular Weight: 380.471 g/mol	logS: -7.60694	SlogP: 5.83472	Reactive groups: 0

Topological Properties
Globularity: 0.0247936	Sterimol/B1: 2.56742	Sterimol/B2: 2.65503	Sterimol/B3: 4.18818
Sterimol/B4: 9.79036	Sterimol/L: 18.7642

Surface and Volume Properties
Accessible surface: 672.312	Positive charged surface: 419.096	Negative charged surface: 253.216	Volume: 385
Hydrophobic surface: 601.723	Hydrophilic surface: 70.589

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.