MMsINC Database Search


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MMsINC code: MMs00427623

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1C(NC(=O)C1CCCCC1)C)-c1ccccc1C

InChI:

InChI=1/C18H23N3O2/c1-12-8-6-7-11-15(12)16-20-18(23-21-16)13(2)19-17(22)14-9-4-3-5-10-14/h6-8,11,13-14H,3-5,9-10H2,1-2H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0691 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.98551	SlogP: 3.89802	Reactive groups: 0

Topological Properties
Globularity: 0.0637603	Sterimol/B1: 2.33382	Sterimol/B2: 3.91497	Sterimol/B3: 4.24643
Sterimol/B4: 6.21031	Sterimol/L: 18.3129

Surface and Volume Properties
Accessible surface: 591.503	Positive charged surface: 389.701	Negative charged surface: 201.802	Volume: 315.375
Hydrophobic surface: 505.175	Hydrophilic surface: 86.328

Pharmacophoric Properties
Hydrogen bond donors: 1	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.