MMsINC Database Search


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MMsINC code: MMs03348861

Type: Neutral
Formula: C₂₇H₃₄NO+

SMILES:

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

InChI:

InChI=1/C27H34NO/c1-4-28(5-2,6-3)22-23-29-27(24-16-10-7-11-17-24,25-18-12-8-13-19-25)26-20-14-9-15-21-26/h7-21H,4-6,22-23H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=198.092 kcal/mol

Physical Properties
Molecular Weight: 388.575 g/mol	logS: -5.78602	SlogP: 6.1831	Reactive groups: 0

Topological Properties
Globularity: 0.389364	Sterimol/B1: 3.51381	Sterimol/B2: 5.53425	Sterimol/B3: 6.41062
Sterimol/B4: 8.40778	Sterimol/L: 13.9227

Surface and Volume Properties
Accessible surface: 633.991	Positive charged surface: 404.423	Negative charged surface: 229.567	Volume: 421.5
Hydrophobic surface: 560.135	Hydrophilic surface: 73.856

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.