MMsINC Database Search


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MMsINC code: MMs01581330

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C(NC1CCCCC1C)c1cc([N+](=O)[O-])c(NC2CC2)cc1

InChI:

InChI=1/C17H23N3O3/c1-11-4-2-3-5-14(11)19-17(21)12-6-9-15(18-13-7-8-13)16(10-12)20(22)23/h6,9-11,13-14,18H,2-5,7-8H2,1H3,(H,19,21)/t11-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8296 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -4.34299	SlogP: 3.4776	Reactive groups: 0

Topological Properties
Globularity: 0.0907876	Sterimol/B1: 2.08703	Sterimol/B2: 3.68032	Sterimol/B3: 6.4495
Sterimol/B4: 6.80124	Sterimol/L: 15.3312

Surface and Volume Properties
Accessible surface: 571.303	Positive charged surface: 345.594	Negative charged surface: 225.709	Volume: 310.125
Hydrophobic surface: 403.848	Hydrophilic surface: 167.455

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.