MMsINC Database Search


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MMsINC code: MMs02440398

Type: Ionized
Formula: C₁₈H₂₄NO₂+

SMILES:

O1CC[NH+](CC1)C1CCc2c(cc3CCCCc3c2)C1=O

InChI:

InChI=1/C18H23NO2/c20-18-16-12-14-4-2-1-3-13(14)11-15(16)5-6-17(18)19-7-9-21-10-8-19/h11-12,17H,1-10H2/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0914 kcal/mol

Physical Properties
Molecular Weight: 286.395 g/mol	logS: -4.11665	SlogP: 0.97791	Reactive groups: 0

Topological Properties
Globularity: 0.0632511	Sterimol/B1: 3.07677	Sterimol/B2: 3.62158	Sterimol/B3: 3.9675
Sterimol/B4: 5.75369	Sterimol/L: 15.697

Surface and Volume Properties
Accessible surface: 526.377	Positive charged surface: 422.274	Negative charged surface: 104.103	Volume: 293.375
Hydrophobic surface: 474.773	Hydrophilic surface: 51.604

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs02440397
NCID-ZINC05104058