MMsINC Database Search


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MMsINC code: MMs00282787

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C(NCc1cccnc1)C(=O)NCCC=1CCCCC=1

InChI:

InChI=1/C16H21N3O2/c20-15(18-10-8-13-5-2-1-3-6-13)16(21)19-12-14-7-4-9-17-11-14/h4-5,7,9,11H,1-3,6,8,10,12H2,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.0902 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -2.41279	SlogP: 1.9709	Reactive groups: 0

Topological Properties
Globularity: 0.0442888	Sterimol/B1: 2.34357	Sterimol/B2: 3.31413	Sterimol/B3: 3.86424
Sterimol/B4: 5.08525	Sterimol/L: 19.0861

Surface and Volume Properties
Accessible surface: 574.566	Positive charged surface: 419.489	Negative charged surface: 155.077	Volume: 289
Hydrophobic surface: 441.236	Hydrophilic surface: 133.33

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.