MMsINC Database Search


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MMsINC code: MMs03186071

Type: Neutral
Formula: C₂₄H₂₈N₄O

SMILES:

O(C(C)C)c1cc(N(CC)CC)ccc1\C=C(\C#N)/c1[nH]c2c(n1)cc(cc2)C

InChI:

InChI=1/C24H28N4O/c1-6-28(7-2)20-10-9-18(23(14-20)29-16(3)4)13-19(15-25)24-26-21-11-8-17(5)12-22(21)27-24/h8-14,16H,6-7H2,1-5H3,(H,26,27)/b19-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.19 kcal/mol

Physical Properties
Molecular Weight: 388.515 g/mol	logS: -6.03119	SlogP: 5.5689	Reactive groups: 0

Topological Properties
Globularity: 0.228794	Sterimol/B1: 2.10643	Sterimol/B2: 2.28898	Sterimol/B3: 7.0664
Sterimol/B4: 11.3834	Sterimol/L: 15.0045

Surface and Volume Properties
Accessible surface: 692.569	Positive charged surface: 451.568	Negative charged surface: 241.001	Volume: 405.125
Hydrophobic surface: 498.953	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.