MMsINC Database Search


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MMsINC code: MMs02691535

Type: Neutral
Formula: C₁₁H₁₆N₂O

SMILES:

O=C(NCCC(C)C)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1189 kcal/mol

Physical Properties
Molecular Weight: 192.262 g/mol	logS: -1.83229	SlogP: 1.8575	Reactive groups: 0

Topological Properties
Globularity: 0.0355808	Sterimol/B1: 2.43197	Sterimol/B2: 2.72365	Sterimol/B3: 3.59557
Sterimol/B4: 5.18013	Sterimol/L: 14.4938

Surface and Volume Properties
Accessible surface: 434.342	Positive charged surface: 313.642	Negative charged surface: 120.7	Volume: 206
Hydrophobic surface: 330.624	Hydrophilic surface: 103.718

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.