MMsINC Database Search


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MMsINC code: MMs01010675

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C(N(Cc1nc2c(n1Cc1c3c(ccc1)cccc3)cccc2)C)C

InChI:

InChI=1/C22H21N3O/c1-16(26)24(2)15-22-23-20-12-5-6-13-21(20)25(22)14-18-10-7-9-17-8-3-4-11-19(17)18/h3-13H,14-15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.007 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.22369	SlogP: 4.7489	Reactive groups: 0

Topological Properties
Globularity: 0.157643	Sterimol/B1: 2.53876	Sterimol/B2: 2.97535	Sterimol/B3: 5.18336
Sterimol/B4: 9.85917	Sterimol/L: 13.0643

Surface and Volume Properties
Accessible surface: 577.746	Positive charged surface: 350.856	Negative charged surface: 218.423	Volume: 347.625
Hydrophobic surface: 528.847	Hydrophilic surface: 48.899

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.