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MMsINC code: MMs00548494

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCNCC2)cc1NCc1ccccc1

InChI:

InChI=1/C17H20N4O2/c22-21(23)17-7-6-15(20-10-8-18-9-11-20)12-16(17)19-13-14-4-2-1-3-5-14/h1-7,12,18-19H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.101 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.58266	SlogP: 2.8829	Reactive groups: 0

Topological Properties
Globularity: 0.0574659	Sterimol/B1: 3.47524	Sterimol/B2: 3.61486	Sterimol/B3: 3.61925
Sterimol/B4: 7.60059	Sterimol/L: 16.6942

Surface and Volume Properties
Accessible surface: 562.544	Positive charged surface: 355.418	Negative charged surface: 207.126	Volume: 297.75
Hydrophobic surface: 436.489	Hydrophilic surface: 126.055

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00548495
CHEMBLOCK-ZINC04344180