MMsINC Database Search


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MMsINC code: MMs02124902

Type: Ionized
Formula: C₁₈H₂₈NO+

SMILES:

OC1CCC2(C(CC[NH+](C2)Cc2ccccc2)C1C)C

InChI:

InChI=1/C18H27NO/c1-14-16-9-11-19(12-15-6-4-3-5-7-15)13-18(16,2)10-8-17(14)20/h3-7,14,16-17,20H,8-13H2,1-2H3/p+1/t14-,16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6472 kcal/mol

Physical Properties
Molecular Weight: 274.428 g/mol	logS: -2.69036	SlogP: 2.1549	Reactive groups: 0

Topological Properties
Globularity: 0.133718	Sterimol/B1: 2.14259	Sterimol/B2: 2.97372	Sterimol/B3: 4.43594
Sterimol/B4: 7.12856	Sterimol/L: 14.6443

Surface and Volume Properties
Accessible surface: 523.222	Positive charged surface: 374.539	Negative charged surface: 148.683	Volume: 304.125
Hydrophobic surface: 438.69	Hydrophilic surface: 84.532

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs02124901
KEYORGANICS-ZINC04110401