MMsINC Database Search


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MMsINC code: MMs03030254

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

Oc1cc(ccc1)C1(CCC[NH+](C1)CC(=O)c1ccccc1)C

InChI:

InChI=1/C20H23NO2/c1-20(17-9-5-10-18(22)13-17)11-6-12-21(15-20)14-19(23)16-7-3-2-4-8-16/h2-5,7-10,13,22H,6,11-12,14-15H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9207 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -3.65942	SlogP: 2.2115	Reactive groups: 0

Topological Properties
Globularity: 0.0552116	Sterimol/B1: 2.25908	Sterimol/B2: 3.46372	Sterimol/B3: 5.31462
Sterimol/B4: 6.17649	Sterimol/L: 18.4672

Surface and Volume Properties
Accessible surface: 576.436	Positive charged surface: 367.445	Negative charged surface: 208.991	Volume: 324
Hydrophobic surface: 481.804	Hydrophilic surface: 94.632

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:

MMs03030253
PUBCHEM-ZINC03637867