MMsINC Database Search


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MMsINC code: MMs03237455

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O=C(N(CC)c1cc(N)ccc1)C

InChI:

InChI=1/C10H14N2O/c1-3-12(8(2)13)10-6-4-5-9(11)7-10/h4-7H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.752 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.53643	SlogP: 1.6416	Reactive groups: 0

Topological Properties
Globularity: 0.0696645	Sterimol/B1: 2.07493	Sterimol/B2: 2.82479	Sterimol/B3: 3.50589
Sterimol/B4: 5.51591	Sterimol/L: 10.7576

Surface and Volume Properties
Accessible surface: 382.229	Positive charged surface: 250.756	Negative charged surface: 131.473	Volume: 186.75
Hydrophobic surface: 269.768	Hydrophilic surface: 112.461

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