MMsINC Database Search


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MMsINC code: MMs03163524

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

O=C(NCCc1ccccc1)C1CCNCC1

InChI:

InChI=1/C14H20N2O/c17-14(13-7-9-15-10-8-13)16-11-6-12-4-2-1-3-5-12/h1-5,13,15H,6-11H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5613 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -1.66828	SlogP: 1.34487	Reactive groups: 0

Topological Properties
Globularity: 0.0551014	Sterimol/B1: 2.7381	Sterimol/B2: 3.58878	Sterimol/B3: 3.8584
Sterimol/B4: 3.92797	Sterimol/L: 15.9726

Surface and Volume Properties
Accessible surface: 488.935	Positive charged surface: 352.726	Negative charged surface: 136.208	Volume: 244.875
Hydrophobic surface: 421.881	Hydrophilic surface: 67.054

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03163525
PUBCHEM-ZINC04725457