MMsINC Database Search


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MMsINC code: MMs01808070

Type: Ionized
Formula: C₂₁H₂₅N₄O₂+

SMILES:

O=C1NCCN1C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H24N4O2/c26-20-22-11-12-25(20)21(27)24-15-13-23(14-16-24)19(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19H,11-16H2,(H,22,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2256 kcal/mol

Physical Properties
Molecular Weight: 365.457 g/mol	logS: -3.32786	SlogP: 1.2172	Reactive groups: 0

Topological Properties
Globularity: 0.107431	Sterimol/B1: 2.23608	Sterimol/B2: 3.54685	Sterimol/B3: 4.67159
Sterimol/B4: 9.51167	Sterimol/L: 15.9232

Surface and Volume Properties
Accessible surface: 636.361	Positive charged surface: 433.858	Negative charged surface: 202.503	Volume: 367.125
Hydrophobic surface: 513.744	Hydrophilic surface: 122.617

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:

MMs01808069
IBS-ZINC02224399