MMsINC Database Search


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MMsINC code: MMs02627472

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCc1ncccc1)C(CC)C

InChI:

InChI=1/C11H16N2O/c1-3-9(2)11(14)13-8-10-6-4-5-7-12-10/h4-7,9H,3,8H2,1-2H3,(H,13,14)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8753 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.35191	SlogP: 2.0103	Reactive groups: 0

Topological Properties
Globularity: 0.083469	Sterimol/B1: 3.10189	Sterimol/B2: 3.41624	Sterimol/B3: 3.66594
Sterimol/B4: 3.93569	Sterimol/L: 14.5338

Surface and Volume Properties
Accessible surface: 437.458	Positive charged surface: 301.606	Negative charged surface: 135.852	Volume: 206.25
Hydrophobic surface: 341.477	Hydrophilic surface: 95.981

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.