MMsINC Database Search


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MMsINC code: MMs03449209

Type: Neutral
Formula: C₂₆H₂₃N₅

SMILES:

n1c(Nc2c(cc(cc2C)C)C)c(cnc1Nc1ccc(cc1)C#N)-c1ccccc1

InChI:

InChI=1/C26H23N5/c1-17-13-18(2)24(19(3)14-17)30-25-23(21-7-5-4-6-8-21)16-28-26(31-25)29-22-11-9-20(15-27)10-12-22/h4-14,16H,1-3H3,(H2,28,29,30,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.947 kcal/mol

Physical Properties
Molecular Weight: 405.505 g/mol	logS: -8.01355	SlogP: 6.42774	Reactive groups: 0

Topological Properties
Globularity: 0.111216	Sterimol/B1: 2.16635	Sterimol/B2: 4.19741	Sterimol/B3: 4.64589
Sterimol/B4: 12.5244	Sterimol/L: 17.3716

Surface and Volume Properties
Accessible surface: 706.107	Positive charged surface: 414.16	Negative charged surface: 289.302	Volume: 411.375
Hydrophobic surface: 594.362	Hydrophilic surface: 111.745

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: 1

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Ions/Tautomers related molecules: no related molecules available.