MMsINC Database Search


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MMsINC code: MMs01505578

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1CCCC1COc1ccc(cc1)C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C20H23NO3/c1-15-4-6-16(7-5-15)13-21-20(22)17-8-10-18(11-9-17)24-14-19-3-2-12-23-19/h4-11,19H,2-3,12-14H2,1H3,(H,21,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.292 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -4.51823	SlogP: 3.74922	Reactive groups: 0

Topological Properties
Globularity: 0.0321953	Sterimol/B1: 2.116	Sterimol/B2: 3.5805	Sterimol/B3: 3.69389
Sterimol/B4: 8.61584	Sterimol/L: 19.4441

Surface and Volume Properties
Accessible surface: 643.981	Positive charged surface: 423.37	Negative charged surface: 220.611	Volume: 329.625
Hydrophobic surface: 576.88	Hydrophilic surface: 67.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.