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MMsINC code: MMs01258153

Type: Tautomer
Formula: C₂₅H₂₉N₄+3

SMILES:

[nH+]1c2c([nH]c1C[NH+]1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)cccc2

InChI:

InChI=1/C25H26N4/c1-3-9-20(10-4-1)25(21-11-5-2-6-12-21)29-17-15-28(16-18-29)19-24-26-22-13-7-8-14-23(22)27-24/h1-14,25H,15-19H2,(H,26,27)/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.64 kcal/mol

Physical Properties
Molecular Weight: 385.535 g/mol	logS: -5.01721	SlogP: 1.4169	Reactive groups: 0

Topological Properties
Globularity: 0.0812719	Sterimol/B1: 2.53396	Sterimol/B2: 3.57103	Sterimol/B3: 4.04261
Sterimol/B4: 9.01264	Sterimol/L: 18.7595

Surface and Volume Properties
Accessible surface: 702.438	Positive charged surface: 482.473	Negative charged surface: 219.965	Volume: 409
Hydrophobic surface: 602.457	Hydrophilic surface: 99.981

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01258152
ENAMINE-ZINC02625096