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CHEMDIV-ZINC05055412

MMsINC code: MMs00984417

Type: Ionized
Formula: C₂₂H₃₀N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C1CCCC1)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C22H29N3O/c26-22(25-16-14-23(15-17-25)20-10-4-5-11-20)21(24-12-6-7-13-24)18-19-8-2-1-3-9-19/h1-3,6-9,12-13,20-21H,4-5,10-11,14-18H2/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9262 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.502 g/mol	logS: -2.59632	SlogP: 2.03707	Reactive groups: 0

Topological Properties
Globularity: 0.108774	Sterimol/B1: 2.88579	Sterimol/B2: 4.33342	Sterimol/B3: 5.13069
Sterimol/B4: 5.82721	Sterimol/L: 16.6769

Surface and Volume Properties
Accessible surface: 618.244	Positive charged surface: 442.83	Negative charged surface: 175.414	Volume: 377.25
Hydrophobic surface: 567.559	Hydrophilic surface: 50.685

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:

MMs00984416
CHEMDIV-ZINC05055412