MMsINC Database Search


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MMsINC code: MMs02720564

Type: Neutral
Formula: C₂₃H₂₅N₃O₄

SMILES:

O\1c2cc(N(CC)CC)ccc2C=C(C(=O)N)/C/1=N\c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C23H25N3O4/c1-4-26(5-2)18-12-9-16-13-19(21(24)27)22(30-20(16)14-18)25-17-10-7-15(8-11-17)23(28)29-6-3/h7-14H,4-6H2,1-3H3,(H2,24,27)/b25-22-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.864 kcal/mol

Physical Properties
Molecular Weight: 407.47 g/mol	logS: -6.26855	SlogP: 3.7008	Reactive groups: 0

Topological Properties
Globularity: 0.0721548	Sterimol/B1: 2.39307	Sterimol/B2: 2.82063	Sterimol/B3: 4.9662
Sterimol/B4: 11.2039	Sterimol/L: 16.6256

Surface and Volume Properties
Accessible surface: 710.329	Positive charged surface: 470.934	Negative charged surface: 239.395	Volume: 393.875
Hydrophobic surface: 487.396	Hydrophilic surface: 222.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.