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MMsINC code: MMs03389534

Type: Neutral
Formula: C₂₃H₂₈N₃O₄+

SMILES:

O(C)c1c(OC)cc(cc1OC)C(=O)Nc1cc2[nH]c[n+](c2cc1)C1CCCCC1

InChI:

InChI=1/C23H27N3O4/c1-28-20-11-15(12-21(29-2)22(20)30-3)23(27)25-16-9-10-19-18(13-16)24-14-26(19)17-7-5-4-6-8-17/h9-14,17H,4-8H2,1-3H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.695 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.26647	SlogP: 4.3342	Reactive groups: 0

Topological Properties
Globularity: 0.0285421	Sterimol/B1: 2.2306	Sterimol/B2: 2.88509	Sterimol/B3: 3.91128
Sterimol/B4: 9.49588	Sterimol/L: 21.5483

Surface and Volume Properties
Accessible surface: 716.522	Positive charged surface: 573.839	Negative charged surface: 142.683	Volume: 399
Hydrophobic surface: 599.616	Hydrophilic surface: 116.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.