MMsINC Database Search


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MMsINC code: MMs01627760

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

O=C(NCC(C)C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C14H16N2O/c1-10(2)9-15-14(17)13-8-7-11-5-3-4-6-12(11)16-13/h3-8,10H,9H2,1-2H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8893 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -3.00322	SlogP: 2.6206	Reactive groups: 0

Topological Properties
Globularity: 0.0264684	Sterimol/B1: 2.36403	Sterimol/B2: 3.75106	Sterimol/B3: 4.43937
Sterimol/B4: 4.86533	Sterimol/L: 15.0361

Surface and Volume Properties
Accessible surface: 473.397	Positive charged surface: 296.99	Negative charged surface: 171.402	Volume: 237.125
Hydrophobic surface: 366.803	Hydrophilic surface: 106.594

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.