MMsINC Database Search


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MMsINC code: MMs02198903

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O(CC)c1ccc(cc1)C1=Nc2n(nc(c2)C(=O)NCc2cccnc2)C(=C1)C

InChI:

InChI=1/C22H21N5O2/c1-3-29-18-8-6-17(7-9-18)19-11-15(2)27-21(25-19)12-20(26-27)22(28)24-14-16-5-4-10-23-13-16/h4-13H,3,14H2,1-2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.792 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -4.1637	SlogP: 3.8684	Reactive groups: 0

Topological Properties
Globularity: 0.0138085	Sterimol/B1: 3.47744	Sterimol/B2: 3.75981	Sterimol/B3: 4.782
Sterimol/B4: 4.93768	Sterimol/L: 23.1847

Surface and Volume Properties
Accessible surface: 704.405	Positive charged surface: 446.03	Negative charged surface: 258.375	Volume: 373.5
Hydrophobic surface: 572.391	Hydrophilic surface: 132.014

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.