MMsINC Database Search


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MMsINC code: MMs00351256

Type: Neutral
Formula: C₁₄H₂₀N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)C)cc1NC1CC1

InChI:

InChI=1/C14H20N4O2/c1-16-6-8-17(9-7-16)12-4-5-14(18(19)20)13(10-12)15-11-2-3-11/h4-5,10-11,15H,2-3,6-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.702 kcal/mol

Physical Properties
Molecular Weight: 276.34 g/mol	logS: -2.49809	SlogP: 1.9209	Reactive groups: 0

Topological Properties
Globularity: 0.0469026	Sterimol/B1: 2.94728	Sterimol/B2: 3.32495	Sterimol/B3: 3.79563
Sterimol/B4: 6.59172	Sterimol/L: 14.2971

Surface and Volume Properties
Accessible surface: 517.534	Positive charged surface: 358.873	Negative charged surface: 158.66	Volume: 271
Hydrophobic surface: 376.194	Hydrophilic surface: 141.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
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

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Ions/Tautomers related molecules

MMs00351257
ASINEX-ZINC04543479