MMsINC Database Search


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MMsINC code: MMs03834811

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O=C1N2C=C(C=CC2=NC=2N(C(=N)C(=CC1=2)C(=O)NCC)c1ccc(cc1)C)C

InChI:

InChI=1/C22H21N5O2/c1-4-24-21(28)16-11-17-20(25-18-10-7-14(3)12-26(18)22(17)29)27(19(16)23)15-8-5-13(2)6-9-15/h5-12,23H,4H2,1-3H3,(H,24,28)/b23-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.088 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.59829	SlogP: 2.78069	Reactive groups: 0

Topological Properties
Globularity: 0.0389322	Sterimol/B1: 2.44314	Sterimol/B2: 4.37668	Sterimol/B3: 5.18393
Sterimol/B4: 10.2796	Sterimol/L: 16.1798

Surface and Volume Properties
Accessible surface: 658.843	Positive charged surface: 399.975	Negative charged surface: 258.868	Volume: 367.75
Hydrophobic surface: 506.153	Hydrophilic surface: 152.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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.