MMsINC Database Search


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MMsINC code: MMs01325503

Type: Neutral
Formula: C₂₅H₂₅N₅O

SMILES:

O=C(Nc1n(nc(c1)C)-c1nc(cc(n1)C)C)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H25N5O/c1-17-14-18(2)27-25(26-17)30-23(15-19(3)29-30)28-24(31)16-22(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-15,22H,16H2,1-3H3,(H,28,31)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.823 kcal/mol

Physical Properties
Molecular Weight: 411.509 g/mol	logS: -5.85066	SlogP: 4.74826	Reactive groups: 0

Topological Properties
Globularity: 0.0987251	Sterimol/B1: 2.33898	Sterimol/B2: 4.53481	Sterimol/B3: 4.84057
Sterimol/B4: 10.3477	Sterimol/L: 17.2947

Surface and Volume Properties
Accessible surface: 734.302	Positive charged surface: 444.93	Negative charged surface: 289.372	Volume: 409.875
Hydrophobic surface: 678.94	Hydrophilic surface: 55.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.