MMsINC Database Search


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MMsINC code: MMs01588993

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NC(=O)N)C(Nc1ccc(cc1)CC)c1ccccc1

InChI:

InChI=1/C17H19N3O2/c1-2-12-8-10-14(11-9-12)19-15(16(21)20-17(18)22)13-6-4-3-5-7-13/h3-11,15,19H,2H2,1H3,(H3,18,20,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7076 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -4.44547	SlogP: 2.69257	Reactive groups: 0

Topological Properties
Globularity: 0.123288	Sterimol/B1: 2.59087	Sterimol/B2: 3.83432	Sterimol/B3: 5.0177
Sterimol/B4: 6.92761	Sterimol/L: 16.1002

Surface and Volume Properties
Accessible surface: 560.421	Positive charged surface: 343.495	Negative charged surface: 216.926	Volume: 295.875
Hydrophobic surface: 379.184	Hydrophilic surface: 181.237

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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.