MMsINC Database Search


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MMsINC code: MMs00716960

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

O(CCCC)c1ccc(cc1)C(=O)NC(CCc1ccccc1)C

InChI:

InChI=1/C21H27NO2/c1-3-4-16-24-20-14-12-19(13-15-20)21(23)22-17(2)10-11-18-8-6-5-7-9-18/h5-9,12-15,17H,3-4,10-11,16H2,1-2H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.116 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -4.98394	SlogP: 4.61657	Reactive groups: 0

Topological Properties
Globularity: 0.0353802	Sterimol/B1: 3.48069	Sterimol/B2: 3.76413	Sterimol/B3: 3.93104
Sterimol/B4: 7.38488	Sterimol/L: 19.724

Surface and Volume Properties
Accessible surface: 661.552	Positive charged surface: 424.026	Negative charged surface: 237.526	Volume: 350
Hydrophobic surface: 582.235	Hydrophilic surface: 79.317

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.