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MMsINC code: MMs01826464

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)=45.7483 kcal/mol

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

Topological Properties
Globularity: 0.100938	Sterimol/B1: 3.60194	Sterimol/B2: 3.80139	Sterimol/B3: 4.1752
Sterimol/B4: 7.21552	Sterimol/L: 16.0883

Surface and Volume Properties
Accessible surface: 611.955	Positive charged surface: 371.263	Negative charged surface: 240.692	Volume: 335.375
Hydrophobic surface: 574.731	Hydrophilic surface: 37.224

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:

MMs01826463
IBS-ZINC02296521