MMsINC Database Search


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MMsINC code: MMs00882782

Type: Tautomer
Formula: C₂₅H₃₇N₄+3

SMILES:

[NH+]1(CC[NH+](CC1)C)C1CC[NH+](CC1)Cc1cc2c3c(n(c2cc1)CC)cccc
3

InChI:

InChI=1/C25H34N4/c1-3-29-24-7-5-4-6-22(24)23-18-20(8-9-25(23)29)19-27-12-10-21(11-13-27)28-16-14-26(2)15-17-28/h4-9,18,21H,3,10-17,19H2,1-2H3/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.428 kcal/mol

Physical Properties
Molecular Weight: 393.599 g/mol	logS: -4.03796	SlogP: 0.3077	Reactive groups: 0

Topological Properties
Globularity: 0.097963	Sterimol/B1: 2.40842	Sterimol/B2: 2.57629	Sterimol/B3: 7.10893
Sterimol/B4: 8.335	Sterimol/L: 20.0433

Surface and Volume Properties
Accessible surface: 714.249	Positive charged surface: 564.938	Negative charged surface: 139.804	Volume: 428.75
Hydrophobic surface: 610.864	Hydrophilic surface: 103.385

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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

search links for this molecule:

Parent related molecule:

MMs00882781
CHEMDIV-ZINC02502627