MMsINC Database Search


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MMsINC code: MMs01307095

Type: Neutral
Formula: C₂₂H₂₁N₃O

SMILES:

Oc1ccccc1C(Nc1nccc(c1)C)c1c2c([nH]c1C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1146 kcal/mol

Physical Properties
Molecular Weight: 343.43 g/mol	logS: -4.48552	SlogP: 5.18234	Reactive groups: 0

Topological Properties
Globularity: 0.333435	Sterimol/B1: 4.21035	Sterimol/B2: 5.32039	Sterimol/B3: 5.8341
Sterimol/B4: 6.67741	Sterimol/L: 14.84

Surface and Volume Properties
Accessible surface: 597.717	Positive charged surface: 364.298	Negative charged surface: 229.79	Volume: 346.5
Hydrophobic surface: 520.952	Hydrophilic surface: 76.765

Pharmacophoric Properties
Hydrogen bond donors: 3	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.