MMsINC Database Search


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MMsINC code: MMs02826238

Type: Neutral
Formula: C₂₁H₃₀NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC[N+](CC)(CC)CC

InChI:

InChI=1/C21H30NO/c1-4-22(5-2,6-3)17-18-23-21(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-16,21H,4-6,17-18H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.763 kcal/mol

Physical Properties
Molecular Weight: 312.477 g/mol	logS: -4.01812	SlogP: 4.7646	Reactive groups: 0

Topological Properties
Globularity: 0.126973	Sterimol/B1: 3.98691	Sterimol/B2: 4.02377	Sterimol/B3: 5.03331
Sterimol/B4: 6.45456	Sterimol/L: 14.7783

Surface and Volume Properties
Accessible surface: 608.676	Positive charged surface: 394.851	Negative charged surface: 213.825	Volume: 349
Hydrophobic surface: 528.971	Hydrophilic surface: 79.705

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.