MMsINC Database Search


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MMsINC code: MMs00993116

Type: Neutral
Formula: C₂₆H₂₈N₄O

SMILES:

O=C(NCc1ccccc1)CCc1c(c2c(nc1C)n(nc2C)-c1ccc(cc1)C)C

InChI:

InChI=1/C26H28N4O/c1-17-10-12-22(13-11-17)30-26-25(20(4)29-30)18(2)23(19(3)28-26)14-15-24(31)27-16-21-8-6-5-7-9-21/h5-13H,14-16H2,1-4H3,(H,27,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.504 kcal/mol

Physical Properties
Molecular Weight: 412.537 g/mol	logS: -6.79643	SlogP: 5.16955	Reactive groups: 0

Topological Properties
Globularity: 0.0680528	Sterimol/B1: 2.4203	Sterimol/B2: 3.59777	Sterimol/B3: 4.93334
Sterimol/B4: 9.10637	Sterimol/L: 21.5086

Surface and Volume Properties
Accessible surface: 760.939	Positive charged surface: 451.901	Negative charged surface: 302.786	Volume: 422.375
Hydrophobic surface: 693.565	Hydrophilic surface: 67.374

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.