MMsINC Database Search


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MMsINC code: MMs02857052

Type: Ionized
Formula: C₁₆H₂₁N₂O+

SMILES:

O=C1c2n(c3c(c2CCC1C[NH+](C)C)cccc3)C

InChI:

InChI=1/C16H20N2O/c1-17(2)10-11-8-9-13-12-6-4-5-7-14(12)18(3)15(13)16(11)19/h4-7,11H,8-10H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.5019 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -2.04224	SlogP: 1.42707	Reactive groups: 0

Topological Properties
Globularity: 0.0591151	Sterimol/B1: 2.0856	Sterimol/B2: 3.26956	Sterimol/B3: 3.65801
Sterimol/B4: 7.23072	Sterimol/L: 14.7801

Surface and Volume Properties
Accessible surface: 500.366	Positive charged surface: 393.064	Negative charged surface: 102.161	Volume: 270.375
Hydrophobic surface: 431.64	Hydrophilic surface: 68.726

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02857051
PUBCHEM-ZINC02022222