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MMsINC code: MMs00943784

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

O=C1C(C)C([NH2+]C(C1C)c1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C21H25NO/c1-13-5-9-17(10-6-13)19-15(3)21(23)16(4)20(22-19)18-11-7-14(2)8-12-18/h5-12,15-16,19-20,22H,1-4H3/p+1/t15-,16+,19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8555 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -4.4643	SlogP: 3.69514	Reactive groups: 0

Topological Properties
Globularity: 0.146686	Sterimol/B1: 2.33368	Sterimol/B2: 3.8788	Sterimol/B3: 4.31238
Sterimol/B4: 9.30846	Sterimol/L: 15.4753

Surface and Volume Properties
Accessible surface: 577.69	Positive charged surface: 359.124	Negative charged surface: 218.566	Volume: 333.875
Hydrophobic surface: 503.635	Hydrophilic surface: 74.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 4

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:

MMs00943783
CHEMDIV-ZINC04715559