MMsINC Database Search


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MMsINC code: MMs01140886

Type: Neutral
Formula: C₂₆H₂₇N₃O₂

SMILES:

O(CCN(Cc1n(ccc1)Cc1ccccc1)C(=O)Nc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C26H27N3O2/c1-31-18-17-29(20-23-13-8-16-28(23)19-21-9-3-2-4-10-21)26(30)27-25-15-7-12-22-11-5-6-14-24(22)25/h2-16H,17-20H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2004 kcal/mol

Physical Properties
Molecular Weight: 413.521 g/mol	logS: -5.36867	SlogP: 5.9029	Reactive groups: 0

Topological Properties
Globularity: 0.114059	Sterimol/B1: 2.24184	Sterimol/B2: 4.25435	Sterimol/B3: 5.35448
Sterimol/B4: 9.62827	Sterimol/L: 18.9158

Surface and Volume Properties
Accessible surface: 720.152	Positive charged surface: 446.872	Negative charged surface: 262.942	Volume: 420.75
Hydrophobic surface: 675.525	Hydrophilic surface: 44.627

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.