MMsINC Database Search


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MMsINC code: MMs00872942

Type: Neutral
Formula: C₂₃H₂₁NO₃

SMILES:

Oc1c2c(c3n(c(C)c(c3c1)C(OCC)=O)-c1ccccc1C)cccc2

InChI:

InChI=1/C23H21NO3/c1-4-27-23(26)21-15(3)24(19-12-8-5-9-14(19)2)22-17-11-7-6-10-16(17)20(25)13-18(21)22/h5-13,25H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.496 kcal/mol

Physical Properties
Molecular Weight: 359.425 g/mol	logS: -6.09138	SlogP: 5.28284	Reactive groups: 0

Topological Properties
Globularity: 0.1307	Sterimol/B1: 3.11691	Sterimol/B2: 4.86559	Sterimol/B3: 5.45117
Sterimol/B4: 6.8248	Sterimol/L: 15.0234

Surface and Volume Properties
Accessible surface: 619.281	Positive charged surface: 367.338	Negative charged surface: 238.18	Volume: 356
Hydrophobic surface: 517.599	Hydrophilic surface: 101.682

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

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Ions/Tautomers related molecules: no related molecules available.