MMsINC Database Search


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MMsINC code: MMs00097860

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

OC(CNc1ccc(cc1)CC)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H24N2O/c1-2-17-11-13-18(14-12-17)24-15-19(26)16-25-22-9-5-3-7-20(22)21-8-4-6-10-23(21)25/h3-14,19,24,26H,2,15-16H2,1H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7717 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.79287	SlogP: 5.09627	Reactive groups: 0

Topological Properties
Globularity: 0.0402409	Sterimol/B1: 3.19133	Sterimol/B2: 4.35866	Sterimol/B3: 5.07065
Sterimol/B4: 6.86183	Sterimol/L: 18.8861

Surface and Volume Properties
Accessible surface: 643.628	Positive charged surface: 381.362	Negative charged surface: 251.062	Volume: 357.75
Hydrophobic surface: 577.916	Hydrophilic surface: 65.712

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.