MMsINC Database Search


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MMsINC code: MMs03105992

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C1N(c2nc(ncc2N=C1CCc1ccccc1)NCC)c1ccccc1

InChI:

InChI=1/C22H21N5O/c1-2-23-22-24-15-19-20(26-22)27(17-11-7-4-8-12-17)21(28)18(25-19)14-13-16-9-5-3-6-10-16/h3-12,15H,2,13-14H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.6514 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -5.56014	SlogP: 4.29197	Reactive groups: 0

Topological Properties
Globularity: 0.0551651	Sterimol/B1: 2.4956	Sterimol/B2: 3.6219	Sterimol/B3: 3.62419
Sterimol/B4: 9.84584	Sterimol/L: 18.8834

Surface and Volume Properties
Accessible surface: 675.955	Positive charged surface: 456.368	Negative charged surface: 219.587	Volume: 368.25
Hydrophobic surface: 564.779	Hydrophilic surface: 111.176

Pharmacophoric Properties
Hydrogen bond donors: 1	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.