MMsINC Database Search


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MMsINC code: MMs02910101

Type: Neutral
Formula: C₁₄H₂₀N₂O

SMILES:

OCCCc1nc2c(n1C(CC)C)cccc2

InChI:

InChI=1/C14H20N2O/c1-3-11(2)16-13-8-5-4-7-12(13)15-14(16)9-6-10-17/h4-5,7-8,11,17H,3,6,9-10H2,1-2H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1208 kcal/mol

Physical Properties
Molecular Weight: 232.327 g/mol	logS: -2.42086	SlogP: 3.02767	Reactive groups: 0

Topological Properties
Globularity: 0.125447	Sterimol/B1: 2.11789	Sterimol/B2: 2.69561	Sterimol/B3: 4.32568
Sterimol/B4: 9.09655	Sterimol/L: 13.6636

Surface and Volume Properties
Accessible surface: 474.292	Positive charged surface: 322.449	Negative charged surface: 151.844	Volume: 248
Hydrophobic surface: 358.107	Hydrophilic surface: 116.185

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.