MMsINC Database Search


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MMsINC code: MMs01158390

Type: Neutral
Formula: C₂₆H₂₅N₃O

SMILES:

O=C(NCc1ccccc1)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1cc(ccc1)C

InChI:

InChI=1/C26H25N3O/c1-18-8-7-11-23(14-18)29-25(26(30)27-17-21-9-5-4-6-10-21)16-24(28-29)22-13-12-19(2)20(3)15-22/h4-16H,17H2,1-3H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.617 kcal/mol

Physical Properties
Molecular Weight: 395.506 g/mol	logS: -7.42268	SlogP: 5.66096	Reactive groups: 0

Topological Properties
Globularity: 0.0544971	Sterimol/B1: 2.38268	Sterimol/B2: 2.58501	Sterimol/B3: 4.65972
Sterimol/B4: 12.7747	Sterimol/L: 16.8619

Surface and Volume Properties
Accessible surface: 733.048	Positive charged surface: 424.741	Negative charged surface: 308.307	Volume: 405.25
Hydrophobic surface: 681.04	Hydrophilic surface: 52.008

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.