MMsINC Database Search


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MMsINC code: MMs02880189

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCCCC)c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.9161 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.29609	SlogP: 1.7987	Reactive groups: 0

Topological Properties
Globularity: 0.0145122	Sterimol/B1: 2.37538	Sterimol/B2: 2.37742	Sterimol/B3: 3.90227
Sterimol/B4: 4.35139	Sterimol/L: 15.549

Surface and Volume Properties
Accessible surface: 439.756	Positive charged surface: 301.298	Negative charged surface: 138.458	Volume: 203
Hydrophobic surface: 309.551	Hydrophilic surface: 130.205

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.