MMsINC Database Search


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MMsINC code: MMs01581138

Type: Neutral
Formula: C₁₆H₂₄N₄O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1)C(NC(=O)C)C(C)C

InChI:

InChI=1/C16H24N4O2/c1-12(2)15(18-13(3)21)16(22)20-10-8-19(9-11-20)14-6-4-5-7-17-14/h4-7,12,15H,8-11H2,1-3H3,(H,18,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.506 kcal/mol

Physical Properties
Molecular Weight: 304.394 g/mol	logS: -1.49151	SlogP: 0.8909	Reactive groups: 0

Topological Properties
Globularity: 0.118623	Sterimol/B1: 2.43607	Sterimol/B2: 4.12565	Sterimol/B3: 4.13748
Sterimol/B4: 7.21515	Sterimol/L: 16.2944

Surface and Volume Properties
Accessible surface: 545.019	Positive charged surface: 391.029	Negative charged surface: 153.99	Volume: 303.875
Hydrophobic surface: 428.046	Hydrophilic surface: 116.973

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.