MMsINC Database Search


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MMsINC code: MMs02272887

Type: Ionized
Formula: C₁₂H₁₅N₂O+

SMILES:

Oc1cc2[nH]c3c(CC[NH2+]C3C)c2cc1

InChI:

InChI=1/C12H14N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6-7,13-15H,4-5H2,1H3/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6332 kcal/mol

Physical Properties
Molecular Weight: 203.265 g/mol	logS: -1.69294	SlogP: 1.14947	Reactive groups: 0

Topological Properties
Globularity: 0.0471169	Sterimol/B1: 2.41998	Sterimol/B2: 2.54452	Sterimol/B3: 3.49181
Sterimol/B4: 6.24337	Sterimol/L: 12.3038

Surface and Volume Properties
Accessible surface: 407.163	Positive charged surface: 294.81	Negative charged surface: 107.22	Volume: 204.375
Hydrophobic surface: 278.169	Hydrophilic surface: 128.994

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:

MMs02272886
NCID-ZINC01626309