MMsINC Database Search


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MMsINC code: MMs02546673

Type: Neutral
Formula: C₁₅H₂₄N₂O₂

SMILES:

O(CCCCN1CCNCC1)c1ccccc1OC

InChI:

InChI=1/C15H24N2O2/c1-18-14-6-2-3-7-15(14)19-13-5-4-10-17-11-8-16-9-12-17/h2-3,6-7,16H,4-5,8-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1393 kcal/mol

Physical Properties
Molecular Weight: 264.369 g/mol	logS: -1.70285	SlogP: 1.7594	Reactive groups: 0

Topological Properties
Globularity: 0.0252398	Sterimol/B1: 2.56133	Sterimol/B2: 2.88379	Sterimol/B3: 3.44126
Sterimol/B4: 7.18736	Sterimol/L: 16.9687

Surface and Volume Properties
Accessible surface: 556.609	Positive charged surface: 462.689	Negative charged surface: 93.92	Volume: 278.625
Hydrophobic surface: 508.589	Hydrophilic surface: 48.02

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs02546674
OAKWOOD-ZINC02575936