MMsINC Database Search


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MMsINC code: MMs02376385

Type: Neutral
Formula: C₁₁H₁₈N₂O

SMILES:

Oc1cc(N)ccc1CN(CC)CC

InChI:

InChI=1/C11H18N2O/c1-3-13(4-2)8-9-5-6-10(12)7-11(9)14/h5-7,14H,3-4,8,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.8927 kcal/mol

Physical Properties
Molecular Weight: 194.278 g/mol	logS: -1.26968	SlogP: 2.0826	Reactive groups: 0

Topological Properties
Globularity: 0.100141	Sterimol/B1: 2.40308	Sterimol/B2: 3.23082	Sterimol/B3: 3.2603
Sterimol/B4: 6.21204	Sterimol/L: 12.8143

Surface and Volume Properties
Accessible surface: 416.072	Positive charged surface: 303.605	Negative charged surface: 112.467	Volume: 210.25
Hydrophobic surface: 266.546	Hydrophilic surface: 149.526

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02376386
NCID-ZINC01871501