MMsINC Database Search


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MMsINC code: MMs01601183

Type: Neutral
Formula: C₂₆H₂₁N₃O

SMILES:

O=C(NCc1nc2c(n1Cc1c3c(ccc1)cccc3)cccc2)c1ccccc1

InChI:

InChI=1/C26H21N3O/c30-26(20-10-2-1-3-11-20)27-17-25-28-23-15-6-7-16-24(23)29(25)18-21-13-8-12-19-9-4-5-14-22(19)21/h1-16H,17-18H2,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.406 kcal/mol

Physical Properties
Molecular Weight: 391.474 g/mol	logS: -7.09022	SlogP: 5.7006	Reactive groups: 0

Topological Properties
Globularity: 0.134796	Sterimol/B1: 2.74103	Sterimol/B2: 5.64991	Sterimol/B3: 5.81278
Sterimol/B4: 6.14541	Sterimol/L: 15.9974

Surface and Volume Properties
Accessible surface: 628.573	Positive charged surface: 335.147	Negative charged surface: 282.599	Volume: 386.5
Hydrophobic surface: 548.58	Hydrophilic surface: 79.993

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: 0

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Ions/Tautomers related molecules: no related molecules available.