MMsINC Database Search


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MMsINC code: MMs02103331

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

OCC1CCN(CC1)c1ccccc1C[NH+]1Cc2c(C1)cccc2

InChI:

InChI=1/C21H26N2O/c24-16-17-9-11-23(12-10-17)21-8-4-3-7-20(21)15-22-13-18-5-1-2-6-19(18)14-22/h1-8,17,24H,9-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6934 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.47582	SlogP: 2.7932	Reactive groups: 0

Topological Properties
Globularity: 0.246553	Sterimol/B1: 3.44547	Sterimol/B2: 3.68888	Sterimol/B3: 4.08094
Sterimol/B4: 8.1099	Sterimol/L: 14.2366

Surface and Volume Properties
Accessible surface: 565.862	Positive charged surface: 397.238	Negative charged surface: 168.624	Volume: 343.875
Hydrophobic surface: 498.132	Hydrophilic surface: 67.73

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

search links for this molecule:

Parent related molecule:

MMs02103330
KEYORGANICS-ZINC01396380