MMsINC Database Search


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MMsINC code: MMs00309993

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C1Nc2c(NC1CC(=O)NCCCC)cccc2

InChI:

InChI=1/C14H19N3O2/c1-2-3-8-15-13(18)9-12-14(19)17-11-7-5-4-6-10(11)16-12/h4-7,12,16H,2-3,8-9H2,1H3,(H,15,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7922 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.63096	SlogP: 1.7256	Reactive groups: 0

Topological Properties
Globularity: 0.067106	Sterimol/B1: 2.5348	Sterimol/B2: 4.21614	Sterimol/B3: 4.37562
Sterimol/B4: 6.01321	Sterimol/L: 15.6798

Surface and Volume Properties
Accessible surface: 518.887	Positive charged surface: 353.422	Negative charged surface: 165.465	Volume: 257.875
Hydrophobic surface: 369.683	Hydrophilic surface: 149.204

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.