MMsINC Database Search


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MMsINC code: MMs03328491

Type: Ionized
Formula: C₁₉H₂₅N₄O₄+

SMILES:

O1CC[NH+](CC1)CC\N=C(/C)\C=1C(=O)NC(=O)N(C=1O)c1ccc(cc1)C

InChI:

InChI=1/C19H24N4O4/c1-13-3-5-15(6-4-13)23-18(25)16(17(24)21-19(23)26)14(2)20-7-8-22-9-11-27-12-10-22/h3-6,25H,7-12H2,1-2H3,(H,21,24,26)/p+1/b20-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4513 kcal/mol

Physical Properties
Molecular Weight: 373.433 g/mol	logS: -3.17618	SlogP: 0.19682	Reactive groups: 0

Topological Properties
Globularity: 0.104541	Sterimol/B1: 2.1178	Sterimol/B2: 3.2916	Sterimol/B3: 4.97501
Sterimol/B4: 9.86143	Sterimol/L: 16.3431

Surface and Volume Properties
Accessible surface: 646.552	Positive charged surface: 458.116	Negative charged surface: 188.436	Volume: 361
Hydrophobic surface: 474.445	Hydrophilic surface: 172.107

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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:

MMs03328488
PUBCHEM-ZINC05625996