MMsINC Database Search


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MMsINC code: MMs02275500

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

O=[N+]([O-])c1c2c(nc(C)c(C)c2NCCCN(C)C)c(cc1)C

InChI:

InChI=1/C17H24N4O2/c1-11-7-8-14(21(22)23)15-16(11)19-13(3)12(2)17(15)18-9-6-10-20(4)5/h7-8H,6,9-10H2,1-5H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.925 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -3.2941	SlogP: 3.43186	Reactive groups: 0

Topological Properties
Globularity: 0.0638148	Sterimol/B1: 2.67588	Sterimol/B2: 4.54536	Sterimol/B3: 4.69896
Sterimol/B4: 6.34325	Sterimol/L: 16.1177

Surface and Volume Properties
Accessible surface: 568.294	Positive charged surface: 401.6	Negative charged surface: 162.406	Volume: 316.5
Hydrophobic surface: 489.373	Hydrophilic surface: 78.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02275501
NCID-ZINC01630229