MMsINC Database Search


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MMsINC code: MMs02793684

Type: Neutral
Formula: C₂₁H₂₆N₂O₄

SMILES:

O(CC(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccc([N+](=O)[O-])cc1C

InChI:

InChI=1/C21H26N2O4/c1-13(2)17-7-6-8-18(14(3)4)21(17)22-20(24)12-27-19-10-9-16(23(25)26)11-15(19)5/h6-11,13-14H,12H2,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.788 kcal/mol

Physical Properties
Molecular Weight: 370.449 g/mol	logS: -6.76421	SlogP: 5.16752	Reactive groups: 0

Topological Properties
Globularity: 0.103965	Sterimol/B1: 2.26872	Sterimol/B2: 4.56731	Sterimol/B3: 6.17732
Sterimol/B4: 7.14248	Sterimol/L: 17.7764

Surface and Volume Properties
Accessible surface: 657.755	Positive charged surface: 379.835	Negative charged surface: 277.919	Volume: 365
Hydrophobic surface: 473.23	Hydrophilic surface: 184.525

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.