MMsINC Database Search


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MMsINC code: MMs02145254

Type: Ionized
Formula: C₂₁H₂₈NO₃+

SMILES:

O(C)c1cc2c(cc1OC)CC[NH+](Cc1cc(C)c(O)c(c1)C)C2C

InChI:

InChI=1/C21H27NO3/c1-13-8-16(9-14(2)21(13)23)12-22-7-6-17-10-19(24-4)20(25-5)11-18(17)15(22)3/h8-11,15,23H,6-7,12H2,1-5H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8396 kcal/mol

Physical Properties
Molecular Weight: 342.459 g/mol	logS: -3.57067	SlogP: 3.09031	Reactive groups: 0

Topological Properties
Globularity: 0.0925491	Sterimol/B1: 2.38149	Sterimol/B2: 3.34621	Sterimol/B3: 6.24003
Sterimol/B4: 6.34397	Sterimol/L: 16.9583

Surface and Volume Properties
Accessible surface: 635.835	Positive charged surface: 486.746	Negative charged surface: 149.09	Volume: 355.875
Hydrophobic surface: 559.486	Hydrophilic surface: 76.349

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02145253
MAYBRIDGE-ZINC00166615