MMsINC Database Search


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MMsINC code: MMs03160265

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

O=C(N1CCCC1)CCC(=O)N1CCN(CC1)c1ncccc1

InChI:

InChI=1/C17H24N4O2/c22-16(20-9-3-4-10-20)6-7-17(23)21-13-11-19(12-14-21)15-5-1-2-8-18-15/h1-2,5,8H,3-4,6-7,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2389 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -0.96363	SlogP: 1.1328	Reactive groups: 0

Topological Properties
Globularity: 0.0403686	Sterimol/B1: 2.39154	Sterimol/B2: 3.48315	Sterimol/B3: 4.08022
Sterimol/B4: 5.91103	Sterimol/L: 19.2882

Surface and Volume Properties
Accessible surface: 593.14	Positive charged surface: 467.984	Negative charged surface: 125.156	Volume: 315.125
Hydrophobic surface: 508.379	Hydrophilic surface: 84.761

Pharmacophoric Properties
Hydrogen bond donors: 0	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.