MMsINC Database Search


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MMsINC code: MMs00321757

Type: Neutral
Formula: C₂₀H₂₃N₅O₂

SMILES:

O=C1N(CC=C)C(=O)N(c2nc3n(c12)CCCN3CCc1ccccc1)C

InChI:

InChI=1/C20H23N5O2/c1-3-11-25-18(26)16-17(22(2)20(25)27)21-19-23(12-7-13-24(16)19)14-10-15-8-5-4-6-9-15/h3-6,8-9H,1,7,10-14H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4483 kcal/mol

Physical Properties
Molecular Weight: 365.437 g/mol	logS: -3.89369	SlogP: 2.80027	Reactive groups: 0

Topological Properties
Globularity: 0.0639441	Sterimol/B1: 2.36156	Sterimol/B2: 2.57033	Sterimol/B3: 5.07782
Sterimol/B4: 9.19759	Sterimol/L: 17.364

Surface and Volume Properties
Accessible surface: 620.07	Positive charged surface: 428.971	Negative charged surface: 191.099	Volume: 352.75
Hydrophobic surface: 474.699	Hydrophilic surface: 145.371

Pharmacophoric Properties
Hydrogen bond donors: 0	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.