MMsINC Database Search


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MMsINC code: MMs00530395

Type: Ionized
Formula: C₂₂H₂₉N₂O₃+

SMILES:

O(CC)c1cc(ccc1OC)C[NH2+]CCc1c2cc(OC)ccc2[nH]c1C

InChI:

InChI=1/C22H28N2O3/c1-5-27-22-12-16(6-9-21(22)26-4)14-23-11-10-18-15(2)24-20-8-7-17(25-3)13-19(18)20/h6-9,12-13,23-24H,5,10-11,14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1041 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -4.012	SlogP: 3.46469	Reactive groups: 0

Topological Properties
Globularity: 0.0219504	Sterimol/B1: 2.79029	Sterimol/B2: 3.23208	Sterimol/B3: 3.57552
Sterimol/B4: 8.57534	Sterimol/L: 19.1453

Surface and Volume Properties
Accessible surface: 729.046	Positive charged surface: 553.44	Negative charged surface: 170.75	Volume: 387.875
Hydrophobic surface: 626.743	Hydrophilic surface: 102.303

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00530394
CHEMBLOCK-ZINC02192635