MMsINC Database Search


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MMsINC code: MMs01826468

Type: Ionized
Formula: C₂₁H₂₄NO+

SMILES:

o1cccc1C(CC[NH2+]C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H23NO/c1-17(18-9-4-2-5-10-18)22-15-14-20(21-13-8-16-23-21)19-11-6-3-7-12-19/h2-13,16-17,20,22H,14-15H2,1H3/p+1/t17-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8062 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -4.85337	SlogP: 4.2217	Reactive groups: 0

Topological Properties
Globularity: 0.137017	Sterimol/B1: 2.12885	Sterimol/B2: 4.22351	Sterimol/B3: 6.46456
Sterimol/B4: 6.83863	Sterimol/L: 16.2228

Surface and Volume Properties
Accessible surface: 620.081	Positive charged surface: 372.436	Negative charged surface: 247.645	Volume: 335.25
Hydrophobic surface: 580.175	Hydrophilic surface: 39.906

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs01826467
IBS-ZINC02296523