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CHEMBLOCK-ZINC01009591

MMsINC code: MMs00510227

Type: Ionized
Formula: C₂₁H₂₆N₃O₃+

SMILES:

O=C(Nc1c(cccc1C)C)C([NH+]1CCCCC1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C21H25N3O3/c1-15-7-6-8-16(2)19(15)22-21(25)20(23-13-4-3-5-14-23)17-9-11-18(12-10-17)24(26)27/h6-12,20H,3-5,13-14H2,1-2H3,(H,22,25)/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.3 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 368.457 g/mol	logS: -5.09369	SlogP: 3.05574	Reactive groups: 0

Topological Properties
Globularity: 0.105456	Sterimol/B1: 2.84883	Sterimol/B2: 3.52088	Sterimol/B3: 4.18409
Sterimol/B4: 11.0207	Sterimol/L: 15.1459

Surface and Volume Properties
Accessible surface: 621.602	Positive charged surface: 380.995	Negative charged surface: 240.607	Volume: 365.5
Hydrophobic surface: 514.564	Hydrophilic surface: 107.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00510226
CHEMBLOCK-ZINC01009591