MMsINC Database Search


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MMsINC code: MMs00297608

Type: Ionized
Formula: C₁₆H₂₆NO+

SMILES:

OC1(CC([NH+](CC1C)CCC)C)c1ccccc1

InChI:

InChI=1/C16H25NO/c1-4-10-17-12-13(2)16(18,11-14(17)3)15-8-6-5-7-9-15/h5-9,13-14,18H,4,10-12H2,1-3H3/p+1/t13-,14+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5006 kcal/mol

Physical Properties
Molecular Weight: 248.39 g/mol	logS: -2.63974	SlogP: 1.9089	Reactive groups: 0

Topological Properties
Globularity: 0.109358	Sterimol/B1: 3.53282	Sterimol/B2: 4.04704	Sterimol/B3: 4.1666
Sterimol/B4: 5.7198	Sterimol/L: 15.3673

Surface and Volume Properties
Accessible surface: 503.575	Positive charged surface: 363.175	Negative charged surface: 140.4	Volume: 279.375
Hydrophobic surface: 414.814	Hydrophilic surface: 88.761

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:

MMs00297607
ASINEX-ZINC04031165