MMsINC Database Search


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MMsINC code: MMs01183103

Type: Neutral
Formula: C₂₂H₂₁N₅O₂

SMILES:

o1cnc(C(=O)N(Cc2cccnc2)Cc2n(nc(c2)C)C)c1-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.871 kcal/mol

Physical Properties
Molecular Weight: 387.443 g/mol	logS: -3.86167	SlogP: 4.51312	Reactive groups: 0

Topological Properties
Globularity: 0.200068	Sterimol/B1: 2.48107	Sterimol/B2: 4.35871	Sterimol/B3: 6.38141
Sterimol/B4: 7.46713	Sterimol/L: 15.8573

Surface and Volume Properties
Accessible surface: 610.227	Positive charged surface: 414.467	Negative charged surface: 195.759	Volume: 375.25
Hydrophobic surface: 481.549	Hydrophilic surface: 128.678

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.