MMsINC Database Search


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MMsINC code: MMs03330031

Type: Neutral
Formula: C₂₄H₂₉N₃O

SMILES:

Oc1cc(C(C)(C)C)c(\C=N\Nc2c3ncccc3ccc2)c(c1)C(C)(C)C

InChI:

InChI=1/C24H29N3O/c1-23(2,3)19-13-17(28)14-20(24(4,5)6)18(19)15-26-27-21-11-7-9-16-10-8-12-25-22(16)21/h7-15,27-28H,1-6H3/b26-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=307.831 kcal/mol

Physical Properties
Molecular Weight: 375.516 g/mol	logS: -7.27266	SlogP: 5.9814	Reactive groups: 0

Topological Properties
Globularity: 0.0567124	Sterimol/B1: 2.87977	Sterimol/B2: 3.5823	Sterimol/B3: 3.78127
Sterimol/B4: 8.21096	Sterimol/L: 16.1753

Surface and Volume Properties
Accessible surface: 631.46	Positive charged surface: 408.265	Negative charged surface: 217.174	Volume: 380.875
Hydrophobic surface: 457.547	Hydrophilic surface: 173.913

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

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Ions/Tautomers related molecules: no related molecules available.