MMsINC Database Search


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MMsINC code: MMs03865769

Type: Neutral
Formula: C₁₈H₂₃N₃

SMILES:

n1cccc(C)c1C(N1CCNCC1)c1ccccc1C

InChI:

InChI=1/C18H23N3/c1-14-6-3-4-8-16(14)18(21-12-10-19-11-13-21)17-15(2)7-5-9-20-17/h3-9,18-19H,10-13H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.933 kcal/mol

Physical Properties
Molecular Weight: 281.403 g/mol	logS: -2.46918	SlogP: 2.78854	Reactive groups: 0

Topological Properties
Globularity: 0.363229	Sterimol/B1: 2.36303	Sterimol/B2: 4.5892	Sterimol/B3: 6.3015
Sterimol/B4: 6.91625	Sterimol/L: 11.7824

Surface and Volume Properties
Accessible surface: 506.537	Positive charged surface: 377.087	Negative charged surface: 129.45	Volume: 294.375
Hydrophobic surface: 470.279	Hydrophilic surface: 36.258

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

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Ions/Tautomers related molecules

MMs03865770
PUBCHEM-ZINC06815258