MMsINC Database Search


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MMsINC code: MMs02548304

Type: Ionized
Formula: C₂₂H₂₄NO+

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH2+]C(C)c1ccccc1

InChI:

InChI=1/C22H23NO/c1-18(21-10-6-3-7-11-21)23-16-19-12-14-22(15-13-19)24-17-20-8-4-2-5-9-20/h2-15,18,23H,16-17H2,1H3/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4634 kcal/mol

Physical Properties
Molecular Weight: 318.44 g/mol	logS: -5.01438	SlogP: 4.7185	Reactive groups: 0

Topological Properties
Globularity: 0.0607327	Sterimol/B1: 2.48063	Sterimol/B2: 2.49091	Sterimol/B3: 4.83968
Sterimol/B4: 7.22601	Sterimol/L: 19.0611

Surface and Volume Properties
Accessible surface: 655.055	Positive charged surface: 397.669	Negative charged surface: 257.385	Volume: 347.875
Hydrophobic surface: 609.377	Hydrophilic surface: 45.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02548303
OAKWOOD-ZINC04240739