MMsINC Database Search


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MMsINC code: MMs01169024

Type: Ionized
Formula: C₂₁H₂₅N₄O₄+

SMILES:

o1c2cc(n(c2cc1C)Cc1cc([N+](=O)[O-])ccc1)C(=O)N1CC[NH+](CC1)C
C

InChI:

InChI=1/C21H24N4O4/c1-3-22-7-9-23(10-8-22)21(26)19-13-20-18(11-15(2)29-20)24(19)14-16-5-4-6-17(12-16)25(27)28/h4-6,11-13H,3,7-10,14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2732 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.55037	SlogP: 2.12622	Reactive groups: 0

Topological Properties
Globularity: 0.158863	Sterimol/B1: 2.26427	Sterimol/B2: 4.09499	Sterimol/B3: 6.73216
Sterimol/B4: 7.10192	Sterimol/L: 16.1846

Surface and Volume Properties
Accessible surface: 623.388	Positive charged surface: 394.964	Negative charged surface: 228.424	Volume: 382
Hydrophobic surface: 474.295	Hydrophilic surface: 149.093

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01169023
COMGENEX-ZINC04920696