MMsINC Database Search


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MMsINC code: MMs02268901

Type: Ionized
Formula: C₁₈H₃₁N₂O₂+

SMILES:

O(CC)c1ccccc1C(=O)NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C18H30N2O2/c1-5-20(6-2)14-10-11-15(4)19-18(21)16-12-8-9-13-17(16)22-7-3/h8-9,12-13,15H,5-7,10-11,14H2,1-4H3,(H,19,21)/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5927 kcal/mol

Physical Properties
Molecular Weight: 307.458 g/mol	logS: -3.16727	SlogP: 1.9085	Reactive groups: 0

Topological Properties
Globularity: 0.137763	Sterimol/B1: 3.41105	Sterimol/B2: 4.70172	Sterimol/B3: 5.14167
Sterimol/B4: 6.38579	Sterimol/L: 15.2106

Surface and Volume Properties
Accessible surface: 626.584	Positive charged surface: 459.747	Negative charged surface: 166.837	Volume: 341.375
Hydrophobic surface: 505.008	Hydrophilic surface: 121.576

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02268900
NCID-ZINC01620946