MMsINC Database Search


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MMsINC code: MMs01200000

Type: Ionized
Formula: C₁₈H₂₅N₄O₂+

SMILES:

O(C)c1ccc(-n2nc(C)c(C(=O)N3CC[NH+](CC3)C)c2C)cc1

InChI:

InChI=1/C18H24N4O2/c1-13-17(18(23)21-11-9-20(3)10-12-21)14(2)22(19-13)15-5-7-16(24-4)8-6-15/h5-8H,9-12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6903 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -2.27843	SlogP: 0.46824	Reactive groups: 0

Topological Properties
Globularity: 0.0829089	Sterimol/B1: 2.20267	Sterimol/B2: 3.14592	Sterimol/B3: 4.78897
Sterimol/B4: 7.75088	Sterimol/L: 18.4062

Surface and Volume Properties
Accessible surface: 600.759	Positive charged surface: 451.744	Negative charged surface: 149.015	Volume: 335.875
Hydrophobic surface: 507.561	Hydrophilic surface: 93.198

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs01199999
COMGENEX-ZINC06754246