MMsINC Database Search


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MMsINC code: MMs02300220

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

OC(C(C[NH+](CC)CC)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H27NO/c1-4-21(5-2)16-17(3)20(22,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-15,17,22H,4-5,16H2,1-3H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6252 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -3.85526	SlogP: 2.7948	Reactive groups: 0

Topological Properties
Globularity: 0.257815	Sterimol/B1: 2.21332	Sterimol/B2: 2.99597	Sterimol/B3: 6.44838
Sterimol/B4: 7.98088	Sterimol/L: 13.6942

Surface and Volume Properties
Accessible surface: 575.552	Positive charged surface: 380.161	Negative charged surface: 195.39	Volume: 338.25
Hydrophobic surface: 490.955	Hydrophilic surface: 84.597

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02300219
NCID-ZINC01663905