MMsINC Database Search


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MMsINC code: MMs02523467

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)CC)cc1C)CCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1399 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.92307	SlogP: 3.30979	Reactive groups: 0

Topological Properties
Globularity: 0.0277669	Sterimol/B1: 2.0528	Sterimol/B2: 3.41324	Sterimol/B3: 3.51104
Sterimol/B4: 7.91321	Sterimol/L: 20.2431

Surface and Volume Properties
Accessible surface: 605.88	Positive charged surface: 406.898	Negative charged surface: 198.982	Volume: 313.25
Hydrophobic surface: 488.015	Hydrophilic surface: 117.865

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.