MMsINC Database Search


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MMsINC code: MMs03195944

Type: Neutral
Formula: C₁₉H₂₇N₃O₃

SMILES:

O=C(NC1CCCCC1)c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1

InChI:

InChI=1/C19H27N3O3/c23-19(20-16-8-4-3-5-9-16)15-10-11-17(18(14-15)22(24)25)21-12-6-1-2-7-13-21/h10-11,14,16H,1-9,12-13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.19 kcal/mol

Physical Properties
Molecular Weight: 345.443 g/mol	logS: -4.67571	SlogP: 4.0377	Reactive groups: 0

Topological Properties
Globularity: 0.0549613	Sterimol/B1: 2.84826	Sterimol/B2: 3.71161	Sterimol/B3: 4.25034
Sterimol/B4: 6.22502	Sterimol/L: 18.4492

Surface and Volume Properties
Accessible surface: 597.653	Positive charged surface: 413.318	Negative charged surface: 184.335	Volume: 337.625
Hydrophobic surface: 494.585	Hydrophilic surface: 103.068

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.