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MMsINC code: MMs03026898

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

O=C(N(C)C)c1ccc(cc1)CCNc1ncnc2c1cc(N)cc2

InChI:

InChI=1/C19H21N5O/c1-24(2)19(25)14-5-3-13(4-6-14)9-10-21-18-16-11-15(20)7-8-17(16)22-12-23-18/h3-8,11-12H,9-10,20H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7652 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -3.83253	SlogP: 2.56837	Reactive groups: 0

Topological Properties
Globularity: 0.0357582	Sterimol/B1: 3.28759	Sterimol/B2: 4.4116	Sterimol/B3: 5.01286
Sterimol/B4: 5.02887	Sterimol/L: 19.7364

Surface and Volume Properties
Accessible surface: 618.565	Positive charged surface: 448.262	Negative charged surface: 165.016	Volume: 329.875
Hydrophobic surface: 437.748	Hydrophilic surface: 180.817

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.