MMsINC Database Search


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MMsINC code: MMs01776363

Type: Ionized
Formula: C₂₁H₂₄NO+

SMILES:

o1cccc1C(Cc1ccccc1)CC[NH2+]Cc1ccccc1

InChI:

InChI=1/C21H23NO/c1-3-8-18(9-4-1)16-20(21-12-7-15-23-21)13-14-22-17-19-10-5-2-6-11-19/h1-12,15,20,22H,13-14,16-17H2/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.995 kcal/mol

Physical Properties
Molecular Weight: 306.429 g/mol	logS: -4.58763	SlogP: 4.02597	Reactive groups: 0

Topological Properties
Globularity: 0.0520908	Sterimol/B1: 3.29798	Sterimol/B2: 3.36283	Sterimol/B3: 3.77624
Sterimol/B4: 7.07646	Sterimol/L: 18.7212

Surface and Volume Properties
Accessible surface: 621.012	Positive charged surface: 389.275	Negative charged surface: 231.737	Volume: 334.375
Hydrophobic surface: 586.727	Hydrophilic surface: 34.285

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

search links for this molecule:

Parent related molecule:

MMs01776362
IBS-ZINC01812312