MMsINC Database Search


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MMsINC code: MMs03457261

Type: Neutral
Formula: C₂₄H₃₂N₂O₂

SMILES:

Oc1c(cccc1\C=N\CC\N=C\c1cccc(C(C)(C)C)c1O)C(C)(C)C

InChI:

InChI=1/C24H32N2O2/c1-23(2,3)19-11-7-9-17(21(19)27)15-25-13-14-26-16-18-10-8-12-20(22(18)28)24(4,5)6/h7-12,15-16,27-28H,13-14H2,1-6H3/b25-15+,26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.979 kcal/mol

Physical Properties
Molecular Weight: 380.532 g/mol	logS: -6.06934	SlogP: 5.2308	Reactive groups: 0

Topological Properties
Globularity: 0.041554	Sterimol/B1: 3.50444	Sterimol/B2: 3.88848	Sterimol/B3: 4.28176
Sterimol/B4: 5.43741	Sterimol/L: 20.3943

Surface and Volume Properties
Accessible surface: 708.961	Positive charged surface: 503.461	Negative charged surface: 205.499	Volume: 407
Hydrophobic surface: 542.973	Hydrophilic surface: 165.988

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.