MMsINC Database Search


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MMsINC code: MMs01354704

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CCC(=O)NC(CC)CC

InChI:

InChI=1/C16H21N3O2/c1-3-11(4-2)17-15(20)10-9-14-18-13-8-6-5-7-12(13)16(21)19-14/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,20)(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.7683 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.18582	SlogP: 2.545	Reactive groups: 0

Topological Properties
Globularity: 0.0593464	Sterimol/B1: 2.34468	Sterimol/B2: 2.40997	Sterimol/B3: 5.00302
Sterimol/B4: 6.39486	Sterimol/L: 16.2982

Surface and Volume Properties
Accessible surface: 552.963	Positive charged surface: 375.35	Negative charged surface: 177.613	Volume: 287.5
Hydrophobic surface: 401.936	Hydrophilic surface: 151.027

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.