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MMsINC code: MMs00399511

Type: Neutral
Formula: C₁₆H₂₃N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1C)C(N1CC(CCC1)C)C

InChI:

InChI=1/C16H23N3O3/c1-11-5-4-8-18(10-11)13(3)16(20)17-15-7-6-14(19(21)22)9-12(15)2/h6-7,9,11,13H,4-5,8,10H2,1-3H3,(H,17,20)/t11-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0284 kcal/mol

Physical Properties
Molecular Weight: 305.378 g/mol	logS: -3.71869	SlogP: 2.96212	Reactive groups: 0

Topological Properties
Globularity: 0.0758255	Sterimol/B1: 2.13154	Sterimol/B2: 3.17791	Sterimol/B3: 4.37169
Sterimol/B4: 7.32434	Sterimol/L: 16.0978

Surface and Volume Properties
Accessible surface: 551.75	Positive charged surface: 338.653	Negative charged surface: 213.097	Volume: 296.625
Hydrophobic surface: 405.362	Hydrophilic surface: 146.388

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

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

MMs00399512
ASINEX-ZINC04902656