MMsINC Database Search


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MMsINC code: MMs00245188

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)C(C)C)cc1C)Cc1ccccc1

InChI:

InChI=1/C18H21N3O2/c1-12(2)18(23)21-16-9-13(3)15(11-19-16)20-17(22)10-14-7-5-4-6-8-14/h4-9,11-12H,10H2,1-3H3,(H,20,22)(H,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6836 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.24292	SlogP: 3.16569	Reactive groups: 0

Topological Properties
Globularity: 0.0424953	Sterimol/B1: 2.03114	Sterimol/B2: 3.57918	Sterimol/B3: 3.86527
Sterimol/B4: 8.56679	Sterimol/L: 17.3278

Surface and Volume Properties
Accessible surface: 601.939	Positive charged surface: 403.062	Negative charged surface: 198.877	Volume: 311.875
Hydrophobic surface: 480.454	Hydrophilic surface: 121.485

Pharmacophoric Properties
Hydrogen bond donors: 2	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.