MMsINC Database Search


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MMsINC code: MMs00619892

Type: Neutral
Formula: C₂₁H₂₇NO₂

SMILES:

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

InChI:

InChI=1/C21H27NO2/c1-16(2)15-24-20-13-11-19(12-14-20)21(23)22-17(3)9-10-18-7-5-4-6-8-18/h4-8,11-14,16-17H,9-10,15H2,1-3H3,(H,22,23)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9613 kcal/mol

Physical Properties
Molecular Weight: 325.452 g/mol	logS: -4.67049	SlogP: 4.47247	Reactive groups: 0

Topological Properties
Globularity: 0.0377851	Sterimol/B1: 3.18034	Sterimol/B2: 3.59415	Sterimol/B3: 3.69234
Sterimol/B4: 7.97337	Sterimol/L: 19.3079

Surface and Volume Properties
Accessible surface: 655.281	Positive charged surface: 413.359	Negative charged surface: 241.922	Volume: 351.375
Hydrophobic surface: 559.703	Hydrophilic surface: 95.578

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.