MMsINC Database Search


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MMsINC code: MMs01229752

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(N(CC)CC)c1cc(N)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3948 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.80032	SlogP: 1.7508	Reactive groups: 0

Topological Properties
Globularity: 0.0690581	Sterimol/B1: 2.46642	Sterimol/B2: 3.58731	Sterimol/B3: 3.63288
Sterimol/B4: 5.3419	Sterimol/L: 12.2634

Surface and Volume Properties
Accessible surface: 403.189	Positive charged surface: 271.118	Negative charged surface: 132.071	Volume: 202.75
Hydrophobic surface: 278.523	Hydrophilic surface: 124.666

Pharmacophoric Properties
Hydrogen bond donors: 1	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.