MMsINC Database Search


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MMsINC code: MMs02106937

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

O=C1NC=CC=C1c1nc2cc(C)c(cc2n1Cc1ccccc1C)C

InChI:

InChI=1/C22H21N3O/c1-14-7-4-5-8-17(14)13-25-20-12-16(3)15(2)11-19(20)24-21(25)18-9-6-10-23-22(18)26/h4-12H,13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.556 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -5.80302	SlogP: 4.30316	Reactive groups: 0

Topological Properties
Globularity: 0.122253	Sterimol/B1: 3.10953	Sterimol/B2: 3.18298	Sterimol/B3: 4.4741
Sterimol/B4: 7.48149	Sterimol/L: 14.8076

Surface and Volume Properties
Accessible surface: 575.299	Positive charged surface: 329.831	Negative charged surface: 245.468	Volume: 342.375
Hydrophobic surface: 481.767	Hydrophilic surface: 93.532

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.