MMsINC Database Search


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MMsINC code: MMs03020051

Type: Neutral
Formula: C₁₈H₂₈NO+

SMILES:

OC(CC[N+](CC)(CC)CC)(C#Cc1ccccc1)C

InChI:

InChI=1/C18H28NO/c1-5-19(6-2,7-3)16-15-18(4,20)14-13-17-11-9-8-10-12-17/h8-12,20H,5-7,15-16H2,1-4H3/q+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4386 kcal/mol

Physical Properties
Molecular Weight: 274.428 g/mol	logS: -3.36226	SlogP: 3.05571	Reactive groups: 0

Topological Properties
Globularity: 0.115724	Sterimol/B1: 2.56492	Sterimol/B2: 3.50192	Sterimol/B3: 5.34096
Sterimol/B4: 6.15615	Sterimol/L: 17.1159

Surface and Volume Properties
Accessible surface: 561.26	Positive charged surface: 362.753	Negative charged surface: 198.507	Volume: 311.125
Hydrophobic surface: 427.935	Hydrophilic surface: 133.325

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

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Ions/Tautomers related molecules: no related molecules available.