MMsINC Database Search


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MMsINC code: MMs00975669

Type: Neutral
Formula: C₂₇H₂₅N₃O

SMILES:

O(C)c1cc2c3n(nc(c3cnc2cc1)-c1cc(C)c(cc1)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C27H25N3O/c1-16-6-8-20(12-18(16)3)26-24-15-28-25-11-10-22(31-5)14-23(25)27(24)30(29-26)21-9-7-17(2)19(4)13-21/h6-15H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.77 kcal/mol

Physical Properties
Molecular Weight: 407.517 g/mol	logS: -8.31525	SlogP: 6.48298	Reactive groups: 0

Topological Properties
Globularity: 0.0389056	Sterimol/B1: 3.30094	Sterimol/B2: 3.86603	Sterimol/B3: 6.3747
Sterimol/B4: 7.11246	Sterimol/L: 18.0702

Surface and Volume Properties
Accessible surface: 705.195	Positive charged surface: 440.549	Negative charged surface: 255.067	Volume: 413.5
Hydrophobic surface: 660.667	Hydrophilic surface: 44.528

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.