MMsINC Database Search


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MMsINC code: MMs00572716

Type: Neutral
Formula: C₂₂H₂₁N₅O

SMILES:

O=C(Nc1ccccc1C#N)N1CCN(CC1)c1cc(nc2c1cccc2)C

InChI:

InChI=1/C22H21N5O/c1-16-14-21(18-7-3-5-9-20(18)24-16)26-10-12-27(13-11-26)22(28)25-19-8-4-2-6-17(19)15-23/h2-9,14H,10-13H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.172 kcal/mol

Physical Properties
Molecular Weight: 371.444 g/mol	logS: -4.44565	SlogP: 3.769	Reactive groups: 0

Topological Properties
Globularity: 0.076801	Sterimol/B1: 2.03391	Sterimol/B2: 3.2945	Sterimol/B3: 5.87458
Sterimol/B4: 8.73578	Sterimol/L: 18.7483

Surface and Volume Properties
Accessible surface: 641.365	Positive charged surface: 401.145	Negative charged surface: 237.252	Volume: 364
Hydrophobic surface: 517.195	Hydrophilic surface: 124.17

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.