MMsINC Database Search


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MMsINC code: MMs02549496

Type: Ionized
Formula: C₁₇H₁₈NO₂-

SMILES:

O=C([O-])C(Nc1cc(C)c(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H19NO2/c1-11-4-7-14(8-5-11)16(17(19)20)18-15-9-6-12(2)13(3)10-15/h4-10,16,18H,1-3H3,(H,19,20)/p-1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9035 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -4.62729	SlogP: 2.61046	Reactive groups: 0

Topological Properties
Globularity: 0.0745495	Sterimol/B1: 3.3187	Sterimol/B2: 3.42581	Sterimol/B3: 4.98057
Sterimol/B4: 6.47208	Sterimol/L: 16.1656

Surface and Volume Properties
Accessible surface: 530.447	Positive charged surface: 289.287	Negative charged surface: 241.16	Volume: 278.125
Hydrophobic surface: 448.767	Hydrophilic surface: 81.68

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	Basic groups: 0
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:

MMs02549495
OAKWOOD-ZINC04244782