MMsINC Database Search


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MMsINC code: MMs01256442

Type: Neutral
Formula: C₁₈H₂₂N₄O₃

SMILES:

O=C1N(CC(=O)Nc2ccc(cc2)C#N)C(=O)NC1(CCC(C)C)C

InChI:

InChI=1/C18H22N4O3/c1-12(2)8-9-18(3)16(24)22(17(25)21-18)11-15(23)20-14-6-4-13(10-19)5-7-14/h4-7,12H,8-9,11H2,1-3H3,(H,20,23)(H,21,25)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1646 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -4.7837	SlogP: 2.24348	Reactive groups: 0

Topological Properties
Globularity: 0.0330928	Sterimol/B1: 2.82874	Sterimol/B2: 3.44125	Sterimol/B3: 4.20772
Sterimol/B4: 5.68671	Sterimol/L: 20.2818

Surface and Volume Properties
Accessible surface: 620.528	Positive charged surface: 376.073	Negative charged surface: 244.455	Volume: 331.5
Hydrophobic surface: 352.772	Hydrophilic surface: 267.756

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.