MMsINC Database Search


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MMsINC code: MMs01021946

Type: Neutral
Formula: C₂₁H₂₃N₅O₂

SMILES:

O(C)c1ccc(OC)cc1CCNc1nc2n(c3c(c2nn1)cccc3)CC

InChI:

InChI=1/C21H23N5O2/c1-4-26-17-8-6-5-7-16(17)19-20(26)23-21(25-24-19)22-12-11-14-13-15(27-2)9-10-18(14)28-3/h5-10,13H,4,11-12H2,1-3H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4663 kcal/mol

Physical Properties
Molecular Weight: 377.448 g/mol	logS: -5.69999	SlogP: 3.93757	Reactive groups: 0

Topological Properties
Globularity: 0.0880482	Sterimol/B1: 2.46668	Sterimol/B2: 4.5674	Sterimol/B3: 6.30711
Sterimol/B4: 8.16492	Sterimol/L: 19.7502

Surface and Volume Properties
Accessible surface: 681.984	Positive charged surface: 480.361	Negative charged surface: 195.653	Volume: 369.625
Hydrophobic surface: 558.63	Hydrophilic surface: 123.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.