MMsINC Database Search


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MMsINC code: MMs02120534

Type: Ionized
Formula: C₁₆H₂₅N₂O₂+

SMILES:

O(CC(O)C[NH2+]C(C)(C)C)c1c2cc([nH]c2ccc1)C

InChI:

InChI=1/C16H24N2O2/c1-11-8-13-14(18-11)6-5-7-15(13)20-10-12(19)9-17-16(2,3)4/h5-8,12,17-19H,9-10H2,1-4H3/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4476 kcal/mol

Physical Properties
Molecular Weight: 277.388 g/mol	logS: -2.56019	SlogP: 1.57792	Reactive groups: 0

Topological Properties
Globularity: 0.0361117	Sterimol/B1: 2.40196	Sterimol/B2: 3.48119	Sterimol/B3: 3.73087
Sterimol/B4: 8.07198	Sterimol/L: 16.5535

Surface and Volume Properties
Accessible surface: 569.106	Positive charged surface: 396.264	Negative charged surface: 167.305	Volume: 296.375
Hydrophobic surface: 444.653	Hydrophilic surface: 124.453

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02120533
KEYORGANICS-ZINC04060268