MMsINC Database Search


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MMsINC code: MMs00263881

Type: Ionized
Formula: C₂₁H₂₈NO₂+

SMILES:

O1CCC(CC1(C)C)(C[NH2+]Cc1ccc(O)cc1)c1ccccc1

InChI:

InChI=1/C21H27NO2/c1-20(2)15-21(12-13-24-20,18-6-4-3-5-7-18)16-22-14-17-8-10-19(23)11-9-17/h3-11,22-23H,12-16H2,1-2H3/p+1/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4439 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -3.66697	SlogP: 3.249	Reactive groups: 0

Topological Properties
Globularity: 0.201377	Sterimol/B1: 2.35883	Sterimol/B2: 2.93992	Sterimol/B3: 5.86476
Sterimol/B4: 9.3806	Sterimol/L: 14.6231

Surface and Volume Properties
Accessible surface: 601.528	Positive charged surface: 400.537	Negative charged surface: 200.991	Volume: 348.625
Hydrophobic surface: 505.279	Hydrophilic surface: 96.249

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs00263880
ASINEX-ZINC02109315