MMsINC Database Search


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MMsINC code: MMs00048601

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O(C)c1ccc(cc1)CN1CCNCC1

InChI:

InChI=1/C12H18N2O/c1-15-12-4-2-11(3-5-12)10-14-8-6-13-7-9-14/h2-5,13H,6-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.6789 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -1.22249	SlogP: 1.3668	Reactive groups: 0

Topological Properties
Globularity: 0.114482	Sterimol/B1: 2.44451	Sterimol/B2: 3.73257	Sterimol/B3: 4.00653
Sterimol/B4: 4.5567	Sterimol/L: 14.0938

Surface and Volume Properties
Accessible surface: 444.9	Positive charged surface: 366.043	Negative charged surface: 78.8563	Volume: 218.875
Hydrophobic surface: 394.235	Hydrophilic surface: 50.665

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00048602
APOLLO-ZINC00255780