MMsINC Database Search


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MMsINC code: MMs02302552

Type: Ionized
Formula: C₂₂H₃₀NO+

SMILES:

OCCCC1[NH+](CCCC1)C(Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NO/c24-17-9-15-21-14-7-8-16-23(21)22(20-12-5-2-6-13-20)18-19-10-3-1-4-11-19/h1-6,10-13,21-22,24H,7-9,14-18H2/p+1/t21-,22+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1148 kcal/mol

Physical Properties
Molecular Weight: 324.488 g/mol	logS: -4.01646	SlogP: 3.27577	Reactive groups: 0

Topological Properties
Globularity: 0.473511	Sterimol/B1: 2.62315	Sterimol/B2: 5.38274	Sterimol/B3: 5.94018
Sterimol/B4: 6.696	Sterimol/L: 13.5587

Surface and Volume Properties
Accessible surface: 597.537	Positive charged surface: 408.519	Negative charged surface: 189.018	Volume: 361.75
Hydrophobic surface: 541.526	Hydrophilic surface: 56.011

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:

MMs02302551
NCID-ZINC01666343