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MMsINC code: MMs03014873

Type: Neutral
Formula: C₁₈H₂₁N₅O₂

SMILES:

O=C(N\C(=C/Nc1ncccn1)\C(=O)N(CC)CC)c1ccccc1

InChI:

InChI=1/C18H21N5O2/c1-3-23(4-2)17(25)15(13-21-18-19-11-8-12-20-18)22-16(24)14-9-6-5-7-10-14/h5-13H,3-4H2,1-2H3,(H,22,24)(H,19,20,21)/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0535 kcal/mol

Physical Properties
Molecular Weight: 339.399 g/mol	logS: -3.68553	SlogP: 2.0283	Reactive groups: 0

Topological Properties
Globularity: 0.0702369	Sterimol/B1: 2.51945	Sterimol/B2: 5.15426	Sterimol/B3: 5.77333
Sterimol/B4: 7.05667	Sterimol/L: 16.8137

Surface and Volume Properties
Accessible surface: 606.736	Positive charged surface: 405.199	Negative charged surface: 201.537	Volume: 333.25
Hydrophobic surface: 492.696	Hydrophilic surface: 114.04

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03014874
PUBCHEM-ZINC03469966