MMsINC Database Search


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MMsINC code: MMs02246619

Type: Ionized
Formula: C₂₀H₂₈NO+

SMILES:

OC(CC)C[NH+](Cc1c2c(c3CCCCc3c1)cccc2)C

InChI:

InChI=1/C20H27NO/c1-3-17(22)14-21(2)13-16-12-15-8-4-5-9-18(15)20-11-7-6-10-19(16)20/h6-7,10-12,17,22H,3-5,8-9,13-14H2,1-2H3/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8672 kcal/mol

Physical Properties
Molecular Weight: 298.45 g/mol	logS: -5.3125	SlogP: 2.77054	Reactive groups: 0

Topological Properties
Globularity: 0.0487856	Sterimol/B1: 2.56006	Sterimol/B2: 4.21577	Sterimol/B3: 5.27148
Sterimol/B4: 5.51262	Sterimol/L: 16.926

Surface and Volume Properties
Accessible surface: 565.78	Positive charged surface: 426.21	Negative charged surface: 131.918	Volume: 329.25
Hydrophobic surface: 495.49	Hydrophilic surface: 70.29

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

search links for this molecule:

Parent related molecule:

MMs02246618
NCID-ZINC01592052