MMsINC Database Search


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MMsINC code: MMs00090513

Type: Neutral
Formula: C₂₃H₂₄N₂O

SMILES:

OC(CNc1cc(ccc1C)C)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C23H24N2O/c1-16-11-12-17(2)21(13-16)24-14-18(26)15-25-22-9-5-3-7-19(22)20-8-4-6-10-23(20)25/h3-13,18,24,26H,14-15H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5221 kcal/mol

Physical Properties
Molecular Weight: 344.458 g/mol	logS: -5.43812	SlogP: 5.15074	Reactive groups: 0

Topological Properties
Globularity: 0.113636	Sterimol/B1: 2.07919	Sterimol/B2: 5.67736	Sterimol/B3: 6.21665
Sterimol/B4: 7.40627	Sterimol/L: 16.8616

Surface and Volume Properties
Accessible surface: 639.037	Positive charged surface: 372.696	Negative charged surface: 255.044	Volume: 358.125
Hydrophobic surface: 604.424	Hydrophilic surface: 34.613

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.