MMsINC Database Search


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MMsINC code: MMs01300812

Type: Neutral
Formula: C₂₀H₂₃N₅O

SMILES:

o1c2c(nc1C(C#N)c1nc(nc(c1)C)N(CCC)CCC)cccc2

InChI:

InChI=1/C20H23N5O/c1-4-10-25(11-5-2)20-22-14(3)12-17(24-20)15(13-21)19-23-16-8-6-7-9-18(16)26-19/h6-9,12,15H,4-5,10-11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9778 kcal/mol

Physical Properties
Molecular Weight: 349.438 g/mol	logS: -4.85785	SlogP: 4.2081	Reactive groups: 0

Topological Properties
Globularity: 0.235259	Sterimol/B1: 2.51568	Sterimol/B2: 4.18878	Sterimol/B3: 7.57272
Sterimol/B4: 8.76782	Sterimol/L: 15.2871

Surface and Volume Properties
Accessible surface: 670.338	Positive charged surface: 437.21	Negative charged surface: 233.128	Volume: 354.75
Hydrophobic surface: 505.995	Hydrophilic surface: 164.343

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.