MMsINC Database Search


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MMsINC code: MMs03109896

Type: Neutral
Formula: C₂₁H₂₁N₃O₃

SMILES:

O=C(NCc1cc2c3CCCCc3[nH]c2cc1)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C21H21N3O3/c1-13-6-8-15(11-20(13)24(26)27)21(25)22-12-14-7-9-19-17(10-14)16-4-2-3-5-18(16)23-19/h6-11,23H,2-5,12H2,1H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1176 kcal/mol

Physical Properties
Molecular Weight: 363.417 g/mol	logS: -5.62832	SlogP: 4.45966	Reactive groups: 0

Topological Properties
Globularity: 0.0682438	Sterimol/B1: 2.38242	Sterimol/B2: 2.72556	Sterimol/B3: 4.96209
Sterimol/B4: 6.8927	Sterimol/L: 18.7855

Surface and Volume Properties
Accessible surface: 633.806	Positive charged surface: 379.62	Negative charged surface: 248.827	Volume: 341.5
Hydrophobic surface: 484.541	Hydrophilic surface: 149.265

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: no related molecules available.