MMsINC Database Search


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MMsINC code: MMs02904288

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

O=C(NCCCC)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C15H23N3O/c1-2-3-9-16-15(19)18-12-10-17(11-13-18)14-7-5-4-6-8-14/h4-8H,2-3,9-13H2,1H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1163 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -2.41313	SlogP: 2.3183	Reactive groups: 0

Topological Properties
Globularity: 0.0538136	Sterimol/B1: 2.83723	Sterimol/B2: 3.18467	Sterimol/B3: 4.37805
Sterimol/B4: 5.98204	Sterimol/L: 17.7224

Surface and Volume Properties
Accessible surface: 534.505	Positive charged surface: 395.269	Negative charged surface: 139.237	Volume: 276
Hydrophobic surface: 457.855	Hydrophilic surface: 76.65

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

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: no related molecules available.