MMsINC Database Search


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MMsINC code: MMs03021758

Type: Ionized
Formula: C₂₃H₂₈N₃O₂+

SMILES:

O(C)c1cc(ccc1)C(=O)NC1CC[NH+](CC1)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C23H27N3O2/c1-28-20-6-4-5-17(15-20)23(27)25-19-10-13-26(14-11-19)12-9-18-16-24-22-8-3-2-7-21(18)22/h2-8,15-16,19,24H,9-14H2,1H3,(H,25,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4949 kcal/mol

Physical Properties
Molecular Weight: 378.496 g/mol	logS: -4.12654	SlogP: 2.19627	Reactive groups: 0

Topological Properties
Globularity: 0.0285846	Sterimol/B1: 2.62361	Sterimol/B2: 3.00574	Sterimol/B3: 4.49611
Sterimol/B4: 5.94439	Sterimol/L: 22.3866

Surface and Volume Properties
Accessible surface: 703.715	Positive charged surface: 492.969	Negative charged surface: 205.719	Volume: 389.375
Hydrophobic surface: 590.432	Hydrophilic surface: 113.283

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03021757
PUBCHEM-ZINC03610453