MMsINC Database Search


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MMsINC code: MMs02792932

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O(C)c1ccccc1NC(c1c2c([nH]c1C)cccc2)c1cccnc1

InChI:

InChI=1/C22H21N3O/c1-15-21(17-9-3-4-10-18(17)24-15)22(16-8-7-13-23-14-16)25-19-11-5-6-12-20(19)26-2/h3-14,22,24-25H,1-2H3/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.409 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.11267	SlogP: 5.17692	Reactive groups: 0

Topological Properties
Globularity: 0.296082	Sterimol/B1: 2.36281	Sterimol/B2: 4.34247	Sterimol/B3: 7.61307
Sterimol/B4: 8.21246	Sterimol/L: 14.0805

Surface and Volume Properties
Accessible surface: 597.123	Positive charged surface: 390.924	Negative charged surface: 203.345	Volume: 345.25
Hydrophobic surface: 547.196	Hydrophilic surface: 49.927

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.