MMsINC Database Search


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MMsINC code: MMs02920930

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O(CC(C)C)c1ccc(cc1)C(=O)NC(C)c1cc(ccc1C)C

InChI:

InChI=1/C21H27NO2/c1-14(2)13-24-19-10-8-18(9-11-19)21(23)22-17(5)20-12-15(3)6-7-16(20)4/h6-12,14,17H,13H2,1-5H3,(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5953 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -5.35509	SlogP: 4.92474	Reactive groups: 0

Topological Properties
Globularity: 0.0377095	Sterimol/B1: 2.22094	Sterimol/B2: 3.62127	Sterimol/B3: 3.70319
Sterimol/B4: 9.02232	Sterimol/L: 17.9789

Surface and Volume Properties
Accessible surface: 651.23	Positive charged surface: 403.539	Negative charged surface: 247.691	Volume: 348.25
Hydrophobic surface: 553.92	Hydrophilic surface: 97.31

Pharmacophoric Properties
Hydrogen bond donors: 1	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.