MMsINC Database Search


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MMsINC code: MMs00321758

Type: Neutral
Formula: C₂₁H₂₅N₅O₂

SMILES:

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

InChI:

InChI=1/C21H25N5O2/c1-15(2)14-26-19(27)17-18(23(3)21(26)28)22-20-24(11-7-12-25(17)20)13-10-16-8-5-4-6-9-16/h4-6,8-9H,1,7,10-14H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3075 kcal/mol

Physical Properties
Molecular Weight: 379.464 g/mol	logS: -3.91064	SlogP: 3.19037	Reactive groups: 0

Topological Properties
Globularity: 0.0779403	Sterimol/B1: 2.4742	Sterimol/B2: 5.15923	Sterimol/B3: 5.69627
Sterimol/B4: 6.43264	Sterimol/L: 17.2912

Surface and Volume Properties
Accessible surface: 634.675	Positive charged surface: 450.307	Negative charged surface: 184.368	Volume: 371.25
Hydrophobic surface: 512.961	Hydrophilic surface: 121.714

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.