MMsINC Database Search


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MMsINC code: MMs02861801

Type: Ionized
Formula: C₂₂H₃₀NO₃+

SMILES:

O(C)c1ccc(cc1)C(C(OC(C[NH+](CC)CC)C)=O)c1ccccc1

InChI:

InChI=1/C22H29NO3/c1-5-23(6-2)16-17(3)26-22(24)21(18-10-8-7-9-11-18)19-12-14-20(25-4)15-13-19/h7-15,17,21H,5-6,16H2,1-4H3/p+1/t17-,21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5659 kcal/mol

Physical Properties
Molecular Weight: 356.486 g/mol	logS: -4.37605	SlogP: 2.6835	Reactive groups: 0

Topological Properties
Globularity: 0.192935	Sterimol/B1: 2.30416	Sterimol/B2: 6.20287	Sterimol/B3: 6.88157
Sterimol/B4: 7.06613	Sterimol/L: 16.2363

Surface and Volume Properties
Accessible surface: 658.182	Positive charged surface: 461.732	Negative charged surface: 196.45	Volume: 385
Hydrophobic surface: 561.623	Hydrophilic surface: 96.559

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02861800
PUBCHEM-ZINC02037252