MMsINC Database Search


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MMsINC code: MMs02289168

Type: Neutral
Formula: C₂₂H₂₃NO

SMILES:

O(C)c1cc(ccc1)C(NCc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C22H23NO/c1-24-21-14-8-13-20(16-21)22(15-18-9-4-2-5-10-18)23-17-19-11-6-3-7-12-19/h2-14,16,22-23H,15,17H2,1H3/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.653 kcal/mol

Physical Properties
Molecular Weight: 317.432 g/mol	logS: -4.77303	SlogP: 5.13067	Reactive groups: 0

Topological Properties
Globularity: 0.100058	Sterimol/B1: 2.42179	Sterimol/B2: 2.64376	Sterimol/B3: 4.75645
Sterimol/B4: 8.96488	Sterimol/L: 15.9213

Surface and Volume Properties
Accessible surface: 606.181	Positive charged surface: 389.029	Negative charged surface: 217.152	Volume: 339.75
Hydrophobic surface: 583.985	Hydrophilic surface: 22.196

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02289169
NCID-ZINC01649120