MMsINC Database Search


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MMsINC code: MMs00296173

Type: Ionized
Formula: C₁₉H₂₄NO+

SMILES:

OC1(CC[NH+](C)C(C1C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H23NO/c1-15-18(16-9-5-3-6-10-16)20(2)14-13-19(15,21)17-11-7-4-8-12-17/h3-12,15,18,21H,13-14H2,1-2H3/p+1/t15-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.0899 kcal/mol

Physical Properties
Molecular Weight: 282.407 g/mol	logS: -3.55145	SlogP: 2.577	Reactive groups: 0

Topological Properties
Globularity: 0.172129	Sterimol/B1: 2.61474	Sterimol/B2: 2.61546	Sterimol/B3: 5.0856
Sterimol/B4: 6.60051	Sterimol/L: 14.581

Surface and Volume Properties
Accessible surface: 529.75	Positive charged surface: 362.37	Negative charged surface: 167.38	Volume: 307.5
Hydrophobic surface: 462.787	Hydrophilic surface: 66.963

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs00296172
ASINEX-ZINC04011746