MMsINC Database Search


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MMsINC code: MMs02443229

Type: Neutral
Formula: C₂₇H₂₂N₃+

SMILES:

[n+]1(c2c(c3c(cccc3)c1)cccc2)C\C(=N/Nc1ccccc1)\c1ccccc1

InChI:

InChI=1/C27H22N3/c1-3-11-21(12-4-1)26(29-28-23-14-5-2-6-15-23)20-30-19-22-13-7-8-16-24(22)25-17-9-10-18-27(25)30/h1-19,28H,20H2/q+1/b29-26-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.29 kcal/mol

Physical Properties
Molecular Weight: 388.494 g/mol	logS: -7.43609	SlogP: 6.0633	Reactive groups: 0

Topological Properties
Globularity: 0.252507	Sterimol/B1: 3.07646	Sterimol/B2: 4.57781	Sterimol/B3: 6.22199
Sterimol/B4: 9.40984	Sterimol/L: 16.2518

Surface and Volume Properties
Accessible surface: 659.099	Positive charged surface: 366.766	Negative charged surface: 284	Volume: 395
Hydrophobic surface: 630.714	Hydrophilic surface: 28.385

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