MMsINC Database Search


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MMsINC code: MMs01695740

Type: Ionized
Formula: C₂₂H₂₇N₄O₂+

SMILES:

O=C(N1CC[NH+](CC1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)cccc3)C

InChI:

InChI=1/C22H26N4O2/c1-3-26-20-7-5-4-6-18(20)19-14-17(8-9-21(19)26)23-22(28)15-24-10-12-25(13-11-24)16(2)27/h4-9,14H,3,10-13,15H2,1-2H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5636 kcal/mol

Physical Properties
Molecular Weight: 379.484 g/mol	logS: -4.04105	SlogP: 1.7663	Reactive groups: 0

Topological Properties
Globularity: 0.0416598	Sterimol/B1: 3.28429	Sterimol/B2: 3.666	Sterimol/B3: 4.13305
Sterimol/B4: 7.74323	Sterimol/L: 19.6683

Surface and Volume Properties
Accessible surface: 679.97	Positive charged surface: 454.719	Negative charged surface: 214.618	Volume: 384
Hydrophobic surface: 559.102	Hydrophilic surface: 120.868

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01695739
ENAMINE-ZINC06784563