MMsINC Database Search


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MMsINC code: MMs03027946

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

Oc1cc(ccc1)C1(C[NH+](C1)CCc1ccccc1)CCC

InChI:

InChI=1/C20H25NO/c1-2-12-20(18-9-6-10-19(22)14-18)15-21(16-20)13-11-17-7-4-3-5-8-17/h3-10,14,22H,2,11-13,15-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.663 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.01644	SlogP: 2.57127	Reactive groups: 0

Topological Properties
Globularity: 0.102734	Sterimol/B1: 2.25771	Sterimol/B2: 2.94314	Sterimol/B3: 4.81305
Sterimol/B4: 8.63392	Sterimol/L: 15.9296

Surface and Volume Properties
Accessible surface: 597.942	Positive charged surface: 362.184	Negative charged surface: 189.546	Volume: 326.75
Hydrophobic surface: 510.834	Hydrophilic surface: 87.108

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

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:

MMs03027945
PUBCHEM-ZINC03631958