MMsINC Database Search


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MMsINC code: MMs00845971

Type: Neutral
Formula: C₁₈H₂₇N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)Nc1ccncc1)C1CCC(CC1)C

InChI:

InChI=1/C18H27N3O2/c1-12(2)16(18(23)20-15-8-10-19-11-9-15)21-17(22)14-6-4-13(3)5-7-14/h8-14,16H,4-7H2,1-3H3,(H,21,22)(H,19,20,23)/t13-,14+,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.777 kcal/mol

Physical Properties
Molecular Weight: 317.433 g/mol	logS: -3.60189	SlogP: 2.9872	Reactive groups: 0

Topological Properties
Globularity: 0.106159	Sterimol/B1: 3.51468	Sterimol/B2: 3.78495	Sterimol/B3: 3.95843
Sterimol/B4: 5.53749	Sterimol/L: 16.8136

Surface and Volume Properties
Accessible surface: 567.309	Positive charged surface: 420.512	Negative charged surface: 146.797	Volume: 324.625
Hydrophobic surface: 448.26	Hydrophilic surface: 119.049

Pharmacophoric Properties
Hydrogen bond donors: 2	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.