MMsINC Database Search


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MMsINC code: MMs02615739

Type: Neutral
Formula: C₂₂H₂₃N₅O₂

SMILES:

O(CC)C(=O)N1CCN(CC1)c1nc(nc(c1)-c1ccccc1)-c1ncccc1

InChI:

InChI=1/C22H23N5O2/c1-2-29-22(28)27-14-12-26(13-15-27)20-16-19(17-8-4-3-5-9-17)24-21(25-20)18-10-6-7-11-23-18/h3-11,16H,2,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.768 kcal/mol

Physical Properties
Molecular Weight: 389.459 g/mol	logS: -4.93736	SlogP: 3.4841	Reactive groups: 0

Topological Properties
Globularity: 0.049432	Sterimol/B1: 2.3208	Sterimol/B2: 5.83384	Sterimol/B3: 6.0356
Sterimol/B4: 8.57471	Sterimol/L: 17.9474

Surface and Volume Properties
Accessible surface: 681.164	Positive charged surface: 471.814	Negative charged surface: 205.513	Volume: 382.875
Hydrophobic surface: 570.458	Hydrophilic surface: 110.706

Pharmacophoric Properties
Hydrogen bond donors: 0	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.