MMsINC Database Search


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MMsINC code: MMs02119140

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O(C)c1c2nc(c3CCN(c3c2ccc1)c1ccc(cc1C)C)C

InChI:

InChI=1/C21H22N2O/c1-13-8-9-18(14(2)12-13)23-11-10-16-15(3)22-20-17(21(16)23)6-5-7-19(20)24-4/h5-9,12H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.374 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.90672	SlogP: 4.86283	Reactive groups: 0

Topological Properties
Globularity: 0.118712	Sterimol/B1: 3.60011	Sterimol/B2: 3.74348	Sterimol/B3: 4.80728
Sterimol/B4: 7.17535	Sterimol/L: 14.7493

Surface and Volume Properties
Accessible surface: 576.254	Positive charged surface: 406.34	Negative charged surface: 166.022	Volume: 327.75
Hydrophobic surface: 544.936	Hydrophilic surface: 31.318

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.