MMsINC Database Search


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MMsINC code: MMs01028222

Type: Neutral
Formula: C₁₇H₂₄N₄O₂

SMILES:

O=C1N(N=Cn2c1ccc2)C(C(=O)NC1CCCC(C)C1C)C

InChI:

InChI=1/C17H24N4O2/c1-11-6-4-7-14(12(11)2)19-16(22)13(3)21-17(23)15-8-5-9-20(15)10-18-21/h5,8-14H,4,6-7H2,1-3H3,(H,19,22)/t11-,12+,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6896 kcal/mol

Physical Properties
Molecular Weight: 316.405 g/mol	logS: -3.2422	SlogP: 2.0647	Reactive groups: 0

Topological Properties
Globularity: 0.0734514	Sterimol/B1: 3.76833	Sterimol/B2: 3.90398	Sterimol/B3: 4.40287
Sterimol/B4: 5.44791	Sterimol/L: 17.5185

Surface and Volume Properties
Accessible surface: 568.936	Positive charged surface: 376.807	Negative charged surface: 192.13	Volume: 313
Hydrophobic surface: 393.733	Hydrophilic surface: 175.203

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.