MMsINC Database Search


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MMsINC code: MMs02848668

Type: Neutral
Formula: C₁₆H₂₄N₂O

SMILES:

O(C(c1ccccc1)C1=NCCN1CCCC)CC

InChI:

InChI=1/C16H24N2O/c1-3-5-12-18-13-11-17-16(18)15(19-4-2)14-9-7-6-8-10-14/h6-10,15H,3-5,11-13H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5267 kcal/mol

Physical Properties
Molecular Weight: 260.381 g/mol	logS: -3.18268	SlogP: 3.3739	Reactive groups: 0

Topological Properties
Globularity: 0.299543	Sterimol/B1: 2.98123	Sterimol/B2: 5.55156	Sterimol/B3: 6.01554
Sterimol/B4: 6.15423	Sterimol/L: 13.8952

Surface and Volume Properties
Accessible surface: 542.668	Positive charged surface: 403.647	Negative charged surface: 139.021	Volume: 285
Hydrophobic surface: 468.43	Hydrophilic surface: 74.238

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: no related molecules available.