MMsINC Database Search


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MMsINC code: MMs02267045

Type: Neutral
Formula: C₂₃H₂₂N₂O

SMILES:

Oc1ccccc1C1N2Cc3cc(ccc3N1Cc1cc(ccc12)C)C

InChI:

InChI=1/C23H22N2O/c1-15-7-9-20-17(11-15)13-24-21-10-8-16(2)12-18(21)14-25(20)23(24)19-5-3-4-6-22(19)26/h3-12,23,26H,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.925 kcal/mol

Physical Properties
Molecular Weight: 342.442 g/mol	logS: -5.51336	SlogP: 5.67634	Reactive groups: 0

Topological Properties
Globularity: 0.243734	Sterimol/B1: 3.85107	Sterimol/B2: 4.22467	Sterimol/B3: 4.58384
Sterimol/B4: 7.00897	Sterimol/L: 14.9766

Surface and Volume Properties
Accessible surface: 574.966	Positive charged surface: 360.559	Negative charged surface: 214.407	Volume: 339.375
Hydrophobic surface: 537.137	Hydrophilic surface: 37.829

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.