MMsINC Database Search


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MMsINC code: MMs01796105

Type: Neutral
Formula: C₂₁H₂₇NO₃

SMILES:

O(C)c1ccc(cc1)C(C(C)C)CCNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C21H27NO3/c1-15(2)20(16-5-9-18(24-3)10-6-16)13-14-22-21(23)17-7-11-19(25-4)12-8-17/h5-12,15,20H,13-14H2,1-4H3,(H,22,23)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5357 kcal/mol

Physical Properties
Molecular Weight: 341.451 g/mol	logS: -5.20857	SlogP: 4.2635	Reactive groups: 0

Topological Properties
Globularity: 0.0823909	Sterimol/B1: 2.24483	Sterimol/B2: 3.44769	Sterimol/B3: 4.21076
Sterimol/B4: 10.3366	Sterimol/L: 17.6526

Surface and Volume Properties
Accessible surface: 643.915	Positive charged surface: 457.06	Negative charged surface: 186.856	Volume: 354.875
Hydrophobic surface: 544.194	Hydrophilic surface: 99.721

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.