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MMsINC code: MMs00771778

Type: Neutral
Formula: C₁₈H₂₂N₄O₂

SMILES:

O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC(C)c1ccccc1

InChI:

InChI=1/C18H22N4O2/c1-14(15-5-3-2-4-6-15)20-17-13-16(7-8-18(17)22(23)24)21-11-9-19-10-12-21/h2-8,13-14,19-20H,9-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.768 kcal/mol

Physical Properties
Molecular Weight: 326.4 g/mol	logS: -3.90987	SlogP: 3.273	Reactive groups: 0

Topological Properties
Globularity: 0.064833	Sterimol/B1: 1.969	Sterimol/B2: 4.39964	Sterimol/B3: 5.29759
Sterimol/B4: 6.75296	Sterimol/L: 16.2706

Surface and Volume Properties
Accessible surface: 574.67	Positive charged surface: 360.879	Negative charged surface: 213.791	Volume: 318.875
Hydrophobic surface: 436.765	Hydrophilic surface: 137.905

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00771779
CHEMBRIDGE-ZINC04562387