MMsINC Database Search


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MMsINC code: MMs02306710

Type: Ionized
Formula: C₁₇H₂₂NO+

SMILES:

OC(C(C[NH+](C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H21NO/c1-18(2)13-16(14-9-5-3-6-10-14)17(19)15-11-7-4-8-12-15/h3-12,16-17,19H,13H2,1-2H3/p+1/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7817 kcal/mol

Physical Properties
Molecular Weight: 256.369 g/mol	logS: -2.73333	SlogP: 1.7438	Reactive groups: 0

Topological Properties
Globularity: 0.244399	Sterimol/B1: 2.16116	Sterimol/B2: 3.27012	Sterimol/B3: 5.60768
Sterimol/B4: 6.01602	Sterimol/L: 14.2604

Surface and Volume Properties
Accessible surface: 505.241	Positive charged surface: 344.943	Negative charged surface: 160.299	Volume: 285.25
Hydrophobic surface: 446.246	Hydrophilic surface: 58.995

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02306709
NCID-ZINC01670706