MMsINC Database Search


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MMsINC code: MMs02825411

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O=C(N(CC([NH+](CCc1ccccc1)C)C)c1ccccc1)CC

InChI:

InChI=1/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8818 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -3.72019	SlogP: 2.57547	Reactive groups: 0

Topological Properties
Globularity: 0.184273	Sterimol/B1: 2.33032	Sterimol/B2: 2.42271	Sterimol/B3: 7.0425
Sterimol/B4: 8.12631	Sterimol/L: 16.6388

Surface and Volume Properties
Accessible surface: 632.715	Positive charged surface: 424.551	Negative charged surface: 208.164	Volume: 360
Hydrophobic surface: 569.524	Hydrophilic surface: 63.191

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

search links for this molecule:

Parent related molecule:

MMs02825410
PUBCHEM-ZINC01850015