MMsINC Database Search


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MMsINC code: MMs02440292

Type: Ionized
Formula: C₁₇H₂₀NO+

SMILES:

OC1c2c(CCC([NH3+])C1c1ccccc1)cccc2

InChI:

InChI=1/C17H19NO/c18-15-11-10-12-6-4-5-9-14(12)17(19)16(15)13-7-2-1-3-8-13/h1-9,15-17,19H,10-11,18H2/p+1/t15-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4847 kcal/mol

Physical Properties
Molecular Weight: 254.353 g/mol	logS: -2.91244	SlogP: 2.15597	Reactive groups: 0

Topological Properties
Globularity: 0.176402	Sterimol/B1: 3.24148	Sterimol/B2: 3.59712	Sterimol/B3: 4.38526
Sterimol/B4: 5.66423	Sterimol/L: 14.3445

Surface and Volume Properties
Accessible surface: 475.55	Positive charged surface: 317.282	Negative charged surface: 158.267	Volume: 267.875
Hydrophobic surface: 406.966	Hydrophilic surface: 68.584

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs02440291
NCID-ZINC05103957