MMsINC Database Search


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MMsINC code: MMs01819617

Type: Neutral
Formula: C₂₆H₂₃N₅O

SMILES:

O=C(Nc1cc(cc(c1)C)C)c1c2nc3c(nc2n(c1N)-c1cc(ccc1)C)cccc3

InChI:

InChI=1/C26H23N5O/c1-15-7-6-8-19(14-15)31-24(27)22(26(32)28-18-12-16(2)11-17(3)13-18)23-25(31)30-21-10-5-4-9-20(21)29-23/h4-14H,27H2,1-3H3,(H,28,32)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.632 kcal/mol

Physical Properties
Molecular Weight: 421.504 g/mol	logS: -7.79416	SlogP: 5.33346	Reactive groups: 0

Topological Properties
Globularity: 0.0781353	Sterimol/B1: 2.27791	Sterimol/B2: 3.18724	Sterimol/B3: 5.42994
Sterimol/B4: 12.2216	Sterimol/L: 17.2187

Surface and Volume Properties
Accessible surface: 740.5	Positive charged surface: 438.155	Negative charged surface: 302.345	Volume: 412.25
Hydrophobic surface: 621.241	Hydrophilic surface: 119.259

Pharmacophoric Properties
Hydrogen bond donors: 2	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.