MMsINC Database Search


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MMsINC code: MMs03217852

Type: Ionized
Formula: C₂₁H₂₇N₂O+

SMILES:

OC(Cc1ccccc1)C[NH+]1CC2N(CC1)c1c(CC2)cccc1

InChI:

InChI=1/C21H26N2O/c24-20(14-17-6-2-1-3-7-17)16-22-12-13-23-19(15-22)11-10-18-8-4-5-9-21(18)23/h1-9,19-20,24H,10-16H2/p+1/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.488 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -3.3471	SlogP: 1.30984	Reactive groups: 0

Topological Properties
Globularity: 0.0709201	Sterimol/B1: 3.31887	Sterimol/B2: 3.76966	Sterimol/B3: 5.00866
Sterimol/B4: 5.8377	Sterimol/L: 18.4

Surface and Volume Properties
Accessible surface: 600.393	Positive charged surface: 425.903	Negative charged surface: 174.49	Volume: 345
Hydrophobic surface: 555.979	Hydrophilic surface: 44.414

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

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:

MMs03217851
PUBCHEM-ZINC05162366