MMsINC Database Search


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MMsINC code: MMs00825055

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NC(Cc1ccccc1)CC)N

InChI:

InChI=1/C11H16N2O/c1-2-10(13-11(12)14)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3,(H3,12,13,14)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.037 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.06867	SlogP: 1.67597	Reactive groups: 0

Topological Properties
Globularity: 0.152707	Sterimol/B1: 2.95752	Sterimol/B2: 3.07824	Sterimol/B3: 3.87704
Sterimol/B4: 5.67338	Sterimol/L: 12.1693

Surface and Volume Properties
Accessible surface: 411.023	Positive charged surface: 271.05	Negative charged surface: 139.973	Volume: 203.125
Hydrophobic surface: 292.049	Hydrophilic surface: 118.974

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