MMsINC Database Search


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MMsINC code: MMs02290740

Type: Neutral
Formula: C₂₁H₁₉N₃O₆

SMILES:

O(C)c1c(OC)c2[nH]c(cc2cc1OC)C(=O)N1CC(c2c1cc([N+](=O)[O-])cc
2)=C

InChI:

InChI=1/C21H19N3O6/c1-11-10-23(16-9-13(24(26)27)5-6-14(11)16)21(25)15-7-12-8-17(28-2)19(29-3)20(30-4)18(12)22-15/h5-9,22H,1,10H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.155 kcal/mol

Physical Properties
Molecular Weight: 409.398 g/mol	logS: -5.26129	SlogP: 3.7755	Reactive groups: 0

Topological Properties
Globularity: 0.0223273	Sterimol/B1: 2.61152	Sterimol/B2: 3.06172	Sterimol/B3: 3.5033
Sterimol/B4: 8.3129	Sterimol/L: 18.3597

Surface and Volume Properties
Accessible surface: 664.756	Positive charged surface: 408.134	Negative charged surface: 250.082	Volume: 363.375
Hydrophobic surface: 484.538	Hydrophilic surface: 180.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.