MMsINC Database Search


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MMsINC code: MMs02256814

Type: Ionized
Formula: C₁₈H₂₄NO+

SMILES:

OC(C[NH+](Cc1ccccc1)C(C)C)c1ccccc1

InChI:

InChI=1/C18H23NO/c1-15(2)19(13-16-9-5-3-6-10-16)14-18(20)17-11-7-4-8-12-17/h3-12,15,18,20H,13-14H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9094 kcal/mol

Physical Properties
Molecular Weight: 270.396 g/mol	logS: -3.45172	SlogP: 2.5754	Reactive groups: 0

Topological Properties
Globularity: 0.129056	Sterimol/B1: 2.23319	Sterimol/B2: 3.07762	Sterimol/B3: 5.08471
Sterimol/B4: 6.67971	Sterimol/L: 16.014

Surface and Volume Properties
Accessible surface: 538.636	Positive charged surface: 344.174	Negative charged surface: 194.462	Volume: 304
Hydrophobic surface: 473.437	Hydrophilic surface: 65.199

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:

MMs02256813
NCID-ZINC01604316