MMsINC Database Search


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MMsINC code: MMs02842120

Type: Neutral
Formula: C₂₁H₂₃NO

SMILES:

O(C(c1c2c(ccc1)cccc2)c1ccccc1)CCN(C)C

InChI:

InChI=1/C21H23NO/c1-22(2)15-16-23-21(18-10-4-3-5-11-18)20-14-8-12-17-9-6-7-13-19(17)20/h3-14,21H,15-16H2,1-2H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3741 kcal/mol

Physical Properties
Molecular Weight: 305.421 g/mol	logS: -5.04475	SlogP: 4.6029	Reactive groups: 0

Topological Properties
Globularity: 0.17147	Sterimol/B1: 3.5865	Sterimol/B2: 4.76498	Sterimol/B3: 5.14522
Sterimol/B4: 5.72353	Sterimol/L: 14.9762

Surface and Volume Properties
Accessible surface: 574.586	Positive charged surface: 392.016	Negative charged surface: 173.145	Volume: 328
Hydrophobic surface: 574.03	Hydrophilic surface: 0.55600000000004

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs02842121
PUBCHEM-ZINC01999761