MMsINC Database Search


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MMsINC code: MMs02302554

Type: Ionized
Formula: C₂₂H₃₀NO+

SMILES:

OCCCC1CC[NH+](CC1)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NO/c24-17-7-10-19-13-15-23(16-14-19)22(21-11-5-2-6-12-21)18-20-8-3-1-4-9-20/h1-6,8-9,11-12,19,22,24H,7,10,13-18H2/p+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2556 kcal/mol

Physical Properties
Molecular Weight: 324.488 g/mol	logS: -3.89102	SlogP: 3.13327	Reactive groups: 0

Topological Properties
Globularity: 0.164003	Sterimol/B1: 2.49105	Sterimol/B2: 3.98053	Sterimol/B3: 4.05888
Sterimol/B4: 11.5475	Sterimol/L: 14.5188

Surface and Volume Properties
Accessible surface: 623.777	Positive charged surface: 433.279	Negative charged surface: 190.498	Volume: 361.25
Hydrophobic surface: 564.368	Hydrophilic surface: 59.409

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:

MMs02302553
NCID-ZINC01666344