MMsINC Database Search


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MMsINC code: MMs02866978

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

Oc1ccc(cc1)\C=N\c1nc2c(n1Cc1ccc(cc1)C(C)(C)C)cccc2

InChI:

InChI=1/C25H25N3O/c1-25(2,3)20-12-8-19(9-13-20)17-28-23-7-5-4-6-22(23)27-24(28)26-16-18-10-14-21(29)15-11-18/h4-16,29H,17H2,1-3H3/b26-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1252 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -7.6506	SlogP: 6.1047	Reactive groups: 0

Topological Properties
Globularity: 0.104078	Sterimol/B1: 2.18304	Sterimol/B2: 3.75534	Sterimol/B3: 4.33336
Sterimol/B4: 11.8665	Sterimol/L: 16.1369

Surface and Volume Properties
Accessible surface: 678.317	Positive charged surface: 414.303	Negative charged surface: 264.014	Volume: 395.875
Hydrophobic surface: 518.265	Hydrophilic surface: 160.052

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.