MMsINC Database Search


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MMsINC code: MMs01253933

Type: Neutral
Formula: C₁₇H₂₀N₄O₃

SMILES:

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

InChI:

InChI=1/C17H20N4O3/c1-11(2)8-17(3)15(23)21(16(24)20-17)10-14(22)19-13-6-4-12(9-18)5-7-13/h4-7,11H,8,10H2,1-3H3,(H,19,22)(H,20,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2513 kcal/mol

Physical Properties
Molecular Weight: 328.372 g/mol	logS: -4.26848	SlogP: 1.85338	Reactive groups: 0

Topological Properties
Globularity: 0.0690145	Sterimol/B1: 2.3714	Sterimol/B2: 4.09452	Sterimol/B3: 5.52087
Sterimol/B4: 5.80544	Sterimol/L: 16.6282

Surface and Volume Properties
Accessible surface: 586.964	Positive charged surface: 349.792	Negative charged surface: 237.172	Volume: 312.625
Hydrophobic surface: 330.581	Hydrophilic surface: 256.383

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.