MMsINC Database Search


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MMsINC code: MMs01183788

Type: Neutral
Formula: C₂₀H₂₅N₅O

SMILES:

O=C(N(Cc1[nH]ccn1)C(CCc1ccccc1)C)c1nn(C)c(c1)C

InChI:

InChI=1/C20H25N5O/c1-15(9-10-17-7-5-4-6-8-17)25(14-19-21-11-12-22-19)20(26)18-13-16(2)24(3)23-18/h4-8,11-13,15H,9-10,14H2,1-3H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5067 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -2.78367	SlogP: 3.74089	Reactive groups: 0

Topological Properties
Globularity: 0.157297	Sterimol/B1: 2.54954	Sterimol/B2: 3.47616	Sterimol/B3: 5.26922
Sterimol/B4: 9.06377	Sterimol/L: 16.1433

Surface and Volume Properties
Accessible surface: 616.181	Positive charged surface: 409.457	Negative charged surface: 206.724	Volume: 354.875
Hydrophobic surface: 524.415	Hydrophilic surface: 91.766

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.