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MMsINC code: MMs01110057

Type: Ionized
Formula: C₂₁H₂₆NO+

SMILES:

OC1(CC([NH2+]C(C1C)c1ccccc1)c1ccccc1)CC=C

InChI:

InChI=1/C21H25NO/c1-3-14-21(23)15-19(17-10-6-4-7-11-17)22-20(16(21)2)18-12-8-5-9-13-18/h3-13,16,19-20,22-23H,1,14-15H2,2H3/p+1/t16-,19-,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6511 kcal/mol

Physical Properties
Molecular Weight: 308.445 g/mol	logS: -4.1121	SlogP: 3.5704	Reactive groups: 0

Topological Properties
Globularity: 0.177837	Sterimol/B1: 3.65868	Sterimol/B2: 4.02888	Sterimol/B3: 4.27991
Sterimol/B4: 8.64343	Sterimol/L: 13.6512

Surface and Volume Properties
Accessible surface: 590.484	Positive charged surface: 362.497	Negative charged surface: 227.987	Volume: 334.5
Hydrophobic surface: 499.154	Hydrophilic surface: 91.33

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs01110056
CHEMSTAR-ZINC04176883