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MMsINC code: MMs03186075

Type: Neutral
Formula: C₂₃H₂₆N₄O

SMILES:

O(C(C)C)c1cc(N(CC)CC)ccc1\C=C(\C#N)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H26N4O/c1-5-27(6-2)19-12-11-17(22(14-19)28-16(3)4)13-18(15-24)23-25-20-9-7-8-10-21(20)26-23/h7-14,16H,5-6H2,1-4H3,(H,25,26)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.451 kcal/mol

Physical Properties
Molecular Weight: 374.488 g/mol	logS: -5.55727	SlogP: 5.26048	Reactive groups: 0

Topological Properties
Globularity: 0.220727	Sterimol/B1: 2.17083	Sterimol/B2: 2.44154	Sterimol/B3: 6.2068
Sterimol/B4: 10.3878	Sterimol/L: 14.094

Surface and Volume Properties
Accessible surface: 662.495	Positive charged surface: 426.603	Negative charged surface: 235.892	Volume: 386.25
Hydrophobic surface: 468.879	Hydrophilic surface: 193.616

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

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Ions/Tautomers related molecules: no related molecules available.