MMsINC Database Search


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MMsINC code: MMs02352751

Type: Neutral
Formula: C₁₉H₂₈N₂O

SMILES:

OC(CN(CCCC)CCCC)c1c2ncccc2ccc1

InChI:

InChI=1/C19H28N2O/c1-3-5-13-21(14-6-4-2)15-18(22)17-11-7-9-16-10-8-12-20-19(16)17/h7-12,18,22H,3-6,13-15H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4036 kcal/mol

Physical Properties
Molecular Weight: 300.446 g/mol	logS: -3.73073	SlogP: 4.2659	Reactive groups: 0

Topological Properties
Globularity: 0.0635538	Sterimol/B1: 2.47331	Sterimol/B2: 2.69477	Sterimol/B3: 4.01082
Sterimol/B4: 9.3984	Sterimol/L: 16.2052

Surface and Volume Properties
Accessible surface: 589.083	Positive charged surface: 412.174	Negative charged surface: 170.69	Volume: 327.25
Hydrophobic surface: 499.041	Hydrophilic surface: 90.042

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02352752
NCID-ZINC01729628