MMsINC Database Search


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MMsINC code: MMs03119017

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

OC1(CCCc2ncccc12)CN

InChI:

InChI=1/C10H14N2O/c11-7-10(13)5-1-4-9-8(10)3-2-6-12-9/h2-3,6,13H,1,4-5,7,11H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1092 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -0.32945	SlogP: 0.87567	Reactive groups: 0

Topological Properties
Globularity: 0.153638	Sterimol/B1: 2.4712	Sterimol/B2: 3.0542	Sterimol/B3: 3.40852
Sterimol/B4: 6.54216	Sterimol/L: 10.9134

Surface and Volume Properties
Accessible surface: 369.194	Positive charged surface: 286.227	Negative charged surface: 82.9678	Volume: 178.25
Hydrophobic surface: 268.254	Hydrophilic surface: 100.94

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.