MMsINC Database Search


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MMsINC code: MMs00061605

Type: Neutral
Formula: C₂₀H₂₃NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)NCC1(CCCC1)c1ccccc1

InChI:

InChI=1/C20H23NO2/c1-23-18-11-7-8-16(14-18)19(22)21-15-20(12-5-6-13-20)17-9-3-2-4-10-17/h2-4,7-11,14H,5-6,12-13,15H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9784 kcal/mol

Physical Properties
Molecular Weight: 309.409 g/mol	logS: -4.7427	SlogP: 3.937	Reactive groups: 0

Topological Properties
Globularity: 0.0891823	Sterimol/B1: 3.62326	Sterimol/B2: 3.7772	Sterimol/B3: 4.48468
Sterimol/B4: 6.47959	Sterimol/L: 16.1775

Surface and Volume Properties
Accessible surface: 571.741	Positive charged surface: 373.844	Negative charged surface: 197.897	Volume: 318.25
Hydrophobic surface: 530.103	Hydrophilic surface: 41.638

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.