MMsINC Database Search


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MMsINC code: MMs03148972

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(Nc1ncccc1)CCCCC

InChI:

InChI=1/C11H16N2O/c1-2-3-4-8-11(14)13-10-7-5-6-9-12-10/h5-7,9H,2-4,8H2,1H3,(H,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0891 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -2.39488	SlogP: 2.6004	Reactive groups: 0

Topological Properties
Globularity: 0.0172124	Sterimol/B1: 2.38901	Sterimol/B2: 2.49893	Sterimol/B3: 3.7492
Sterimol/B4: 4.09543	Sterimol/L: 15.7881

Surface and Volume Properties
Accessible surface: 446.279	Positive charged surface: 328.723	Negative charged surface: 117.556	Volume: 204.375
Hydrophobic surface: 361.243	Hydrophilic surface: 85.036

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: no related molecules available.