MMsINC Database Search


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MMsINC code: MMs01936771

Type: Ionized
Formula: C₁₅H₂₁N₂O+

SMILES:

OC(C[NH+]1CCCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C15H20N2O/c18-15(11-17-8-4-1-5-9-17)13-10-16-14-7-3-2-6-12(13)14/h2-3,6-7,10,15-16,18H,1,4-5,8-9,11H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4336 kcal/mol

Physical Properties
Molecular Weight: 245.346 g/mol	logS: -2.07345	SlogP: 1.3656	Reactive groups: 0

Topological Properties
Globularity: 0.0667675	Sterimol/B1: 2.55137	Sterimol/B2: 3.28075	Sterimol/B3: 3.96373
Sterimol/B4: 6.348	Sterimol/L: 15.241

Surface and Volume Properties
Accessible surface: 491.209	Positive charged surface: 357.531	Negative charged surface: 129.055	Volume: 258.5
Hydrophobic surface: 400.327	Hydrophilic surface: 90.882

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01936770
IBS-ZINC05277948