MMsINC Database Search


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MMsINC code: MMs00307731

Type: Ionized
Formula: C₁₈H₂₅N₂O₂+

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)C[NH2+]C1CCCCC1C

InChI:

InChI=1/C18H24N2O2/c1-12-5-3-4-6-16(12)19-11-14-9-13-7-8-15(22-2)10-17(13)20-18(14)21/h7-10,12,16,19H,3-6,11H2,1-2H3,(H,20,21)/p+1/t12-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.3318 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -3.69062	SlogP: 2.1728	Reactive groups: 0

Topological Properties
Globularity: 0.0323649	Sterimol/B1: 2.25273	Sterimol/B2: 2.3499	Sterimol/B3: 4.56255
Sterimol/B4: 5.74978	Sterimol/L: 18.9291

Surface and Volume Properties
Accessible surface: 563.328	Positive charged surface: 427.196	Negative charged surface: 136.131	Volume: 310.125
Hydrophobic surface: 471.064	Hydrophilic surface: 92.264

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

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:

MMs00307730
ASINEX-ZINC04130508