MMsINC Database Search


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MMsINC code: MMs03005339

Type: Neutral
Formula: C₂₃H₃₄NO+

SMILES:

O(C(c1ccc(cc1)CC(C)C)c1ccccc1)CCC[N+](C)(C)C

InChI:

InChI=1/C23H34NO/c1-19(2)18-20-12-14-22(15-13-20)23(21-10-7-6-8-11-21)25-17-9-16-24(3,4)5/h6-8,10-15,19,23H,9,16-18H2,1-5H3/q+1/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8265 kcal/mol

Physical Properties
Molecular Weight: 340.531 g/mol	logS: -5.25784	SlogP: 5.18287	Reactive groups: 0

Topological Properties
Globularity: 0.0802824	Sterimol/B1: 2.53872	Sterimol/B2: 3.5114	Sterimol/B3: 4.70672
Sterimol/B4: 10.4587	Sterimol/L: 17.789

Surface and Volume Properties
Accessible surface: 688.592	Positive charged surface: 516.255	Negative charged surface: 172.337	Volume: 386.25
Hydrophobic surface: 591.125	Hydrophilic surface: 97.467

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.