MMsINC Database Search


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MMsINC code: MMs03242224

Type: Neutral
Formula: C₂₃H₂₀N₂O

SMILES:

O1Cc2c3N(CCC(n4c5c(c6c4cccc6)cccc5)c3ccc2)C1

InChI:

InChI=1/C23H20N2O/c1-3-10-20-17(7-1)18-8-2-4-11-21(18)25(20)22-12-13-24-15-26-14-16-6-5-9-19(22)23(16)24/h1-11,22H,12-15H2/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.897 kcal/mol

Physical Properties
Molecular Weight: 340.426 g/mol	logS: -5.43193	SlogP: 5.4436	Reactive groups: 0

Topological Properties
Globularity: 0.227509	Sterimol/B1: 3.54881	Sterimol/B2: 4.91373	Sterimol/B3: 4.94442
Sterimol/B4: 7.64672	Sterimol/L: 14.4177

Surface and Volume Properties
Accessible surface: 561.338	Positive charged surface: 348.282	Negative charged surface: 202.487	Volume: 337.625
Hydrophobic surface: 514.746	Hydrophilic surface: 46.592

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0

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Ions/Tautomers related molecules: no related molecules available.