MMsINC Database Search


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MMsINC code: MMs02993657

Type: Neutral
Formula: C₁₂H₁₈N₂O

SMILES:

O=C(NCCCC(C)C)c1cccnc1

InChI:

InChI=1/C12H18N2O/c1-10(2)5-3-8-14-12(15)11-6-4-7-13-9-11/h4,6-7,9-10H,3,5,8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9692 kcal/mol

Physical Properties
Molecular Weight: 206.289 g/mol	logS: -2.34751	SlogP: 2.2476	Reactive groups: 0

Topological Properties
Globularity: 0.0282647	Sterimol/B1: 2.26165	Sterimol/B2: 2.44811	Sterimol/B3: 3.55608
Sterimol/B4: 5.22758	Sterimol/L: 15.7997

Surface and Volume Properties
Accessible surface: 460.893	Positive charged surface: 338.52	Negative charged surface: 122.373	Volume: 221.875
Hydrophobic surface: 360.134	Hydrophilic surface: 100.759

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: no related molecules available.