MMsINC Database Search


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MMsINC code: MMs03215253

Type: Neutral
Formula: C₂₅H₂₉N₃+2

SMILES:

[N+](C)(C)(C)c1cc2c(c3c(nc2-c2ccccc2)cc([N+](C)(C)C)cc3)cc1

InChI:

InChI=1/C25H29N3/c1-27(2,3)19-12-14-21-22-15-13-20(28(4,5)6)17-24(22)26-25(23(21)16-19)18-10-8-7-9-11-18/h7-17H,1-6H3/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=172.469 kcal/mol

Physical Properties
Molecular Weight: 371.528 g/mol	logS: -5.84054	SlogP: 5.4484	Reactive groups: 0

Topological Properties
Globularity: 0.0517833	Sterimol/B1: 1.97069	Sterimol/B2: 3.53082	Sterimol/B3: 3.76135
Sterimol/B4: 10.2026	Sterimol/L: 16.1079

Surface and Volume Properties
Accessible surface: 647.007	Positive charged surface: 481.686	Negative charged surface: 145.125	Volume: 390.625
Hydrophobic surface: 530.465	Hydrophilic surface: 116.542

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: 1

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Ions/Tautomers related molecules: no related molecules available.