MMsINC Database Search


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MMsINC code: MMs01291952

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O(CCCC)c1ccc(cc1)C1n2c3c(nc2N=C(N1)N)cccc3

InChI:

InChI=1/C19H21N5O/c1-2-3-12-25-14-10-8-13(9-11-14)17-22-18(20)23-19-21-15-6-4-5-7-16(15)24(17)19/h4-11,17H,2-3,12H2,1H3,(H3,20,21,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1063 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -5.43645	SlogP: 3.407	Reactive groups: 0

Topological Properties
Globularity: 0.0937135	Sterimol/B1: 3.65889	Sterimol/B2: 4.42742	Sterimol/B3: 4.83928
Sterimol/B4: 7.04753	Sterimol/L: 16.9857

Surface and Volume Properties
Accessible surface: 611.005	Positive charged surface: 400.561	Negative charged surface: 210.444	Volume: 327.375
Hydrophobic surface: 432.146	Hydrophilic surface: 178.859

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.