MMsINC Database Search


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MMsINC code: MMs00103332

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O1CCN(CC1)Cc1ccc(N)cc1

InChI:

InChI=1/C11H16N2O/c12-11-3-1-10(2-4-11)9-13-5-7-14-8-6-13/h1-4H,5-9,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9169 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.26869	SlogP: 1.3674	Reactive groups: 0

Topological Properties
Globularity: 0.117266	Sterimol/B1: 2.39122	Sterimol/B2: 3.07158	Sterimol/B3: 3.79186
Sterimol/B4: 5.65305	Sterimol/L: 12.9871

Surface and Volume Properties
Accessible surface: 406.763	Positive charged surface: 320.694	Negative charged surface: 86.0693	Volume: 200
Hydrophobic surface: 324.136	Hydrophilic surface: 82.627

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

MMs00103333
ASINEX-ZINC00266958