MMsINC Database Search


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MMsINC code: MMs02310931

Type: Ionized
Formula: C₁₄H₂₃N₂O+

SMILES:

O=C(C(CC[NH+](C)C)c1ncccc1)C(C)C

InChI:

InChI=1/C14H22N2O/c1-11(2)14(17)12(8-10-16(3)4)13-7-5-6-9-15-13/h5-7,9,11-12H,8,10H2,1-4H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6535 kcal/mol

Physical Properties
Molecular Weight: 235.351 g/mol	logS: -1.00677	SlogP: 0.9249	Reactive groups: 0

Topological Properties
Globularity: 0.143649	Sterimol/B1: 2.49868	Sterimol/B2: 2.51713	Sterimol/B3: 4.73951
Sterimol/B4: 7.93745	Sterimol/L: 12.65

Surface and Volume Properties
Accessible surface: 509.028	Positive charged surface: 399.514	Negative charged surface: 109.514	Volume: 264.5
Hydrophobic surface: 389.084	Hydrophilic surface: 119.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02310930
NCID-ZINC01675592