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MMsINC code: MMs01990428

Type: Ionized
Formula: C₂₂H₂₅N₂O₃-

SMILES:

O=C(N1CCN(CC1)c1ccc(cc1)Cc1ccccc1)CCCC(=O)[O-]

InChI:

InChI=1/C22H26N2O3/c25-21(7-4-8-22(26)27)24-15-13-23(14-16-24)20-11-9-19(10-12-20)17-18-5-2-1-3-6-18/h1-3,5-6,9-12H,4,7-8,13-17H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.336 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -3.86599	SlogP: 1.84617	Reactive groups: 0

Topological Properties
Globularity: 0.0608712	Sterimol/B1: 2.37486	Sterimol/B2: 3.5167	Sterimol/B3: 4.56454
Sterimol/B4: 6.05075	Sterimol/L: 20.7818

Surface and Volume Properties
Accessible surface: 675.286	Positive charged surface: 428.811	Negative charged surface: 246.475	Volume: 368.875
Hydrophobic surface: 529.99	Hydrophilic surface: 145.296

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
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

search links for this molecule:

Parent related molecule:

MMs01990427
IFLAB-ZINC02457311