MMsINC Database Search


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MMsINC code: MMs02352609

Type: Ionized
Formula: C₁₅H₁₉N₂O+

SMILES:

OC(C1[NH2+]CCCC1)c1cc2ncccc2cc1

InChI:

InChI=1/C15H18N2O/c18-15(13-5-1-2-8-16-13)12-7-6-11-4-3-9-17-14(11)10-12/h3-4,6-7,9-10,13,15-16,18H,1-2,5,8H2/p+1/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8607 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -2.24114	SlogP: 1.4796	Reactive groups: 0

Topological Properties
Globularity: 0.11573	Sterimol/B1: 3.42212	Sterimol/B2: 3.63969	Sterimol/B3: 3.73465
Sterimol/B4: 5.2281	Sterimol/L: 14.663

Surface and Volume Properties
Accessible surface: 474.098	Positive charged surface: 351.284	Negative charged surface: 118.375	Volume: 250.375
Hydrophobic surface: 386.82	Hydrophilic surface: 87.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02352608
NCID-ZINC01729517