MMsINC Database Search


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MMsINC code: MMs00829458

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O(CC)c1ccc(NC(=O)CC(Cc2cc(cc(c2)C)C)C)cc1

InChI:

InChI=1/C21H27NO2/c1-5-24-20-8-6-19(7-9-20)22-21(23)14-17(4)13-18-11-15(2)10-16(3)12-18/h6-12,17H,5,13-14H2,1-4H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9363 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -5.65413	SlogP: 4.90951	Reactive groups: 0

Topological Properties
Globularity: 0.0582241	Sterimol/B1: 3.17867	Sterimol/B2: 4.01173	Sterimol/B3: 4.74827
Sterimol/B4: 5.19888	Sterimol/L: 20.2087

Surface and Volume Properties
Accessible surface: 653.697	Positive charged surface: 437.987	Negative charged surface: 215.711	Volume: 347.875
Hydrophobic surface: 571.686	Hydrophilic surface: 82.011

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.