MMsINC Database Search


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MMsINC code: MMs00817434

Type: Neutral
Formula: C₂₁H₂₄N₂O₅

SMILES:

O1C(CN(CC1C)c1ccc(cc1[N+](=O)[O-])C(=O)c1ccc(OCC)cc1)C

InChI:

InChI=1/C21H24N2O5/c1-4-27-18-8-5-16(6-9-18)21(24)17-7-10-19(20(11-17)23(25)26)22-12-14(2)28-15(3)13-22/h5-11,14-15H,4,12-13H2,1-3H3/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.211 kcal/mol

Physical Properties
Molecular Weight: 384.432 g/mol	logS: -5.49882	SlogP: 3.8381	Reactive groups: 0

Topological Properties
Globularity: 0.0550036	Sterimol/B1: 2.77152	Sterimol/B2: 4.08313	Sterimol/B3: 4.28207
Sterimol/B4: 6.73775	Sterimol/L: 19.8131

Surface and Volume Properties
Accessible surface: 653.213	Positive charged surface: 407.199	Negative charged surface: 246.014	Volume: 364
Hydrophobic surface: 468.051	Hydrophilic surface: 185.162

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.