MMsINC Database Search


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MMsINC code: MMs01710960

Type: Ionized
Formula: C₁₄H₂₃N₄O₂+

SMILES:

O(CCNC(=O)C[NH+]1CCN(CC1)c1ncccc1)C

InChI:

InChI=1/C14H22N4O2/c1-20-11-6-16-14(19)12-17-7-9-18(10-8-17)13-4-2-3-5-15-13/h2-5H,6-12H2,1H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4373 kcal/mol

Physical Properties
Molecular Weight: 279.364 g/mol	logS: -0.70296	SlogP: -1.4509	Reactive groups: 0

Topological Properties
Globularity: 0.0610918	Sterimol/B1: 2.40444	Sterimol/B2: 3.21887	Sterimol/B3: 5.11421
Sterimol/B4: 5.22327	Sterimol/L: 18.6699

Surface and Volume Properties
Accessible surface: 567.146	Positive charged surface: 481.225	Negative charged surface: 85.9205	Volume: 286.25
Hydrophobic surface: 472.129	Hydrophilic surface: 95.017

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01710959
ENAMINE-ZINC06882322