MMsINC Database Search


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MMsINC code: MMs02434871

Type: Neutral
Formula: C₂₁H₂₁NO₃

SMILES:

OC1CC(N(C1)Cc1c2c(cccc2)c(c2c1cccc2)C)C(O)=O

InChI:

InChI=1/C21H21NO3/c1-13-15-6-2-4-8-17(15)19(18-9-5-3-7-16(13)18)12-22-11-14(23)10-20(22)21(24)25/h2-9,14,20,23H,10-12H2,1H3,(H,24,25)/t14-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.66 kcal/mol

Physical Properties
Molecular Weight: 335.403 g/mol	logS: -5.62992	SlogP: 3.58762	Reactive groups: 0

Topological Properties
Globularity: 0.133837	Sterimol/B1: 3.85175	Sterimol/B2: 4.12415	Sterimol/B3: 5.89889
Sterimol/B4: 6.15517	Sterimol/L: 13.6038

Surface and Volume Properties
Accessible surface: 550.817	Positive charged surface: 328.322	Negative charged surface: 205.825	Volume: 325.5
Hydrophobic surface: 416.518	Hydrophilic surface: 134.299

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.