MMsINC Database Search


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MMsINC code: MMs00056394

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCN(CC2)Cc2ccccc2)cc1N

InChI:

InChI=1/C17H20N4O2/c18-16-12-15(6-7-17(16)21(22)23)20-10-8-19(9-11-20)13-14-4-2-1-3-5-14/h1-7,12H,8-11,13,18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.148 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.63803	SlogP: 2.7656	Reactive groups: 0

Topological Properties
Globularity: 0.0724353	Sterimol/B1: 2.82376	Sterimol/B2: 2.96367	Sterimol/B3: 4.64222
Sterimol/B4: 6.03014	Sterimol/L: 16.8125

Surface and Volume Properties
Accessible surface: 555.813	Positive charged surface: 345.96	Negative charged surface: 209.853	Volume: 299.75
Hydrophobic surface: 407.455	Hydrophilic surface: 148.358

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

MMs00056395
APOLLO-ZINC03883971