MMsINC Database Search


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MMsINC code: MMs02145256

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8405 kcal/mol

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

Topological Properties
Globularity: 0.0920073	Sterimol/B1: 2.20941	Sterimol/B2: 3.30531	Sterimol/B3: 6.37925
Sterimol/B4: 6.3854	Sterimol/L: 16.9563

Surface and Volume Properties
Accessible surface: 636.516	Positive charged surface: 490.146	Negative charged surface: 146.37	Volume: 355.75
Hydrophobic surface: 562.708	Hydrophilic surface: 73.808

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:

MMs02145255
MAYBRIDGE-ZINC00166622