MMsINC Database Search


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MMsINC code: MMs02649042

Type: Ionized
Formula: C₁₃H₂₀NO+

SMILES:

OCC1[NH+](CCC1)Cc1cc(ccc1)C

InChI:

InChI=1/C13H19NO/c1-11-4-2-5-12(8-11)9-14-7-3-6-13(14)10-15/h2,4-5,8,13,15H,3,6-7,9-10H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4414 kcal/mol

Physical Properties
Molecular Weight: 206.309 g/mol	logS: -2.0557	SlogP: 0.80102	Reactive groups: 0

Topological Properties
Globularity: 0.111426	Sterimol/B1: 2.79049	Sterimol/B2: 3.2377	Sterimol/B3: 3.64614
Sterimol/B4: 5.66279	Sterimol/L: 12.5422

Surface and Volume Properties
Accessible surface: 443.305	Positive charged surface: 337.643	Negative charged surface: 105.662	Volume: 227
Hydrophobic surface: 394.348	Hydrophilic surface: 48.957

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

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:

MMs02649041
PUBCHEM-ZINC00276942