MMsINC Database Search


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MMsINC code: MMs00984350

Type: Ionized
Formula: C₂₄H₂₈N₃O+

SMILES:

O=C(N1CC[NH+](CC1)Cc1ccccc1)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C24H27N3O/c28-24(23(26-13-7-8-14-26)19-21-9-3-1-4-10-21)27-17-15-25(16-18-27)20-22-11-5-2-6-12-22/h1-14,23H,15-20H2/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1907 kcal/mol

Physical Properties
Molecular Weight: 374.508 g/mol	logS: -3.4083	SlogP: 2.56107	Reactive groups: 0

Topological Properties
Globularity: 0.120138	Sterimol/B1: 3.44291	Sterimol/B2: 3.63423	Sterimol/B3: 6.54899
Sterimol/B4: 6.76768	Sterimol/L: 17.433

Surface and Volume Properties
Accessible surface: 661.217	Positive charged surface: 436.258	Negative charged surface: 224.959	Volume: 396.875
Hydrophobic surface: 605.949	Hydrophilic surface: 55.268

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00984349
CHEMDIV-ZINC05055344