MMsINC Database Search


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MMsINC code: MMs03273450

Type: Neutral
Formula: C₁₅H₂₄N₂O

SMILES:

O=C(NCCCN(CC)CC)Cc1ccccc1

InChI:

InChI=1/C15H24N2O/c1-3-17(4-2)12-8-11-16-15(18)13-14-9-6-5-7-10-14/h5-7,9-10H,3-4,8,11-13H2,1-2H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2369 kcal/mol

Physical Properties
Molecular Weight: 248.37 g/mol	logS: -2.34656	SlogP: 2.07717	Reactive groups: 0

Topological Properties
Globularity: 0.042075	Sterimol/B1: 2.14771	Sterimol/B2: 3.33339	Sterimol/B3: 3.50335
Sterimol/B4: 6.61362	Sterimol/L: 17.3478

Surface and Volume Properties
Accessible surface: 554.531	Positive charged surface: 401.247	Negative charged surface: 153.284	Volume: 275.625
Hydrophobic surface: 466.104	Hydrophilic surface: 88.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03273451
PUBCHEM-ZINC05453042