MMsINC Database Search


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MMsINC code: MMs03203300

Type: Neutral
Formula: C₉H₁₆N₂O

SMILES:

OCCc1nc(n(c1)CC)CC

InChI:

InChI=1/C9H16N2O/c1-3-9-10-8(5-6-12)7-11(9)4-2/h7,12H,3-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3445 kcal/mol

Physical Properties
Molecular Weight: 168.24 g/mol	logS: -0.38979	SlogP: 1.26654	Reactive groups: 0

Topological Properties
Globularity: 0.129156	Sterimol/B1: 2.2355	Sterimol/B2: 2.68042	Sterimol/B3: 3.52544
Sterimol/B4: 6.14034	Sterimol/L: 11.6969

Surface and Volume Properties
Accessible surface: 398.108	Positive charged surface: 311.06	Negative charged surface: 87.0486	Volume: 183.75
Hydrophobic surface: 278.032	Hydrophilic surface: 120.076

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.