MMsINC Database Search


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MMsINC code: MMs00667736

Type: Neutral
Formula: C₂₄H₂₅NO₂

SMILES:

Oc1c(cccc1C)C(CC(=O)NCCc1ccccc1)c1ccccc1

InChI:

InChI=1/C24H25NO2/c1-18-9-8-14-21(24(18)27)22(20-12-6-3-7-13-20)17-23(26)25-16-15-19-10-4-2-5-11-19/h2-14,22,27H,15-17H2,1H3,(H,25,26)/t22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6749 kcal/mol

Physical Properties
Molecular Weight: 359.469 g/mol	logS: -4.74475	SlogP: 4.58149	Reactive groups: 0

Topological Properties
Globularity: 0.0861312	Sterimol/B1: 2.13533	Sterimol/B2: 3.00301	Sterimol/B3: 5.53943
Sterimol/B4: 8.92007	Sterimol/L: 18.883

Surface and Volume Properties
Accessible surface: 669.828	Positive charged surface: 412.85	Negative charged surface: 256.979	Volume: 373.5
Hydrophobic surface: 603.876	Hydrophilic surface: 65.952

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.