MMsINC Database Search


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MMsINC code: MMs03212011

Type: Neutral
Formula: C₂₅H₂₂N₃+

SMILES:

[n+]1(c2cc(N)ccc2c2c(cc(N)cc2)c1-c1cc2c(cc1)cccc2)CC

InChI:

InChI=1/C25H21N3/c1-2-28-24-15-20(27)10-12-22(24)21-11-9-19(26)14-23(21)25(28)18-8-7-16-5-3-4-6-17(16)13-18/h3-15,27H,2,26H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.929 kcal/mol

Physical Properties
Molecular Weight: 364.472 g/mol	logS: -7.76295	SlogP: 5.5514	Reactive groups: 0

Topological Properties
Globularity: 0.0830361	Sterimol/B1: 2.12729	Sterimol/B2: 2.7948	Sterimol/B3: 5.53656
Sterimol/B4: 9.87164	Sterimol/L: 16.3096

Surface and Volume Properties
Accessible surface: 612.389	Positive charged surface: 370.588	Negative charged surface: 215.473	Volume: 365.875
Hydrophobic surface: 460.535	Hydrophilic surface: 151.854

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.