MMsINC Database Search


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MMsINC code: MMs01005988

Type: Neutral
Formula: C₂₀H₂₁N₅O₂

SMILES:

o1cccc1CCNC(=O)CCC=1C(=Nc2n(nc3ncccc23)C=1C)C

InChI:

InChI=1/C20H21N5O2/c1-13-16(7-8-18(26)21-11-9-15-5-4-12-27-15)14(2)25-20(23-13)17-6-3-10-22-19(17)24-25/h3-6,10,12H,7-9,11H2,1-2H3,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7733 kcal/mol

Physical Properties
Molecular Weight: 363.421 g/mol	logS: -4.5693	SlogP: 3.50037	Reactive groups: 0

Topological Properties
Globularity: 0.0330537	Sterimol/B1: 2.30002	Sterimol/B2: 2.89856	Sterimol/B3: 3.97584
Sterimol/B4: 7.24114	Sterimol/L: 21.5964

Surface and Volume Properties
Accessible surface: 654.524	Positive charged surface: 393.053	Negative charged surface: 255.385	Volume: 348.75
Hydrophobic surface: 531.686	Hydrophilic surface: 122.838

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.