MMsINC Database Search


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MMsINC code: MMs01920221

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

O(C)c1ccc(cc1)CNC(=O)c1c2nc3c(nc2n(CC=C)c1N)cccc3

InChI:

InChI=1/C22H21N5O2/c1-3-12-27-20(23)18(19-21(27)26-17-7-5-4-6-16(17)25-19)22(28)24-13-14-8-10-15(29-2)11-9-14/h3-11H,1,12-13,23H2,2H3,(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.977 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -5.03919	SlogP: 3.8241	Reactive groups: 0

Topological Properties
Globularity: 0.111769	Sterimol/B1: 2.21744	Sterimol/B2: 6.60585	Sterimol/B3: 6.82636
Sterimol/B4: 6.95045	Sterimol/L: 17.6952

Surface and Volume Properties
Accessible surface: 692.2	Positive charged surface: 435.312	Negative charged surface: 256.888	Volume: 373.625
Hydrophobic surface: 502.441	Hydrophilic surface: 189.759

Pharmacophoric Properties
Hydrogen bond donors: 2	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.