MMsINC Database Search


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MMsINC code: MMs00939854

Type: Neutral
Formula: C₂₆H₂₃N₅

SMILES:

n1cnc2n(ncc2c1NC(c1ccccc1)c1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C26H23N5/c1-18-13-14-23(19(2)15-18)31-26-22(16-29-31)25(27-17-28-26)30-24(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-17,24H,1-2H3,(H,27,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.086 kcal/mol

Physical Properties
Molecular Weight: 405.505 g/mol	logS: -7.33074	SlogP: 5.72934	Reactive groups: 0

Topological Properties
Globularity: 0.0644833	Sterimol/B1: 3.91119	Sterimol/B2: 4.77625	Sterimol/B3: 5.32113
Sterimol/B4: 5.93738	Sterimol/L: 18.7149

Surface and Volume Properties
Accessible surface: 706.186	Positive charged surface: 432.934	Negative charged surface: 268.898	Volume: 407.75
Hydrophobic surface: 649.049	Hydrophilic surface: 57.137

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: 0

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Ions/Tautomers related molecules: no related molecules available.