MMsINC Database Search


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MMsINC code: MMs02612391

Type: Neutral
Formula: C₁₉H₁₈FN₃O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)c2cc3[nH]ccc3cc2)cc1

InChI:

InChI=1/C19H18FN3O/c20-16-3-5-17(6-4-16)22-9-11-23(12-10-22)19(24)15-2-1-14-7-8-21-18(14)13-15/h1-8,13,21H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.506 kcal/mol

Physical Properties
Molecular Weight: 323.371 g/mol	logS: -3.88049	SlogP: 3.2694	Reactive groups: 0

Topological Properties
Globularity: 0.0803486	Sterimol/B1: 2.44777	Sterimol/B2: 4.65659	Sterimol/B3: 5.09629
Sterimol/B4: 5.4075	Sterimol/L: 16.3604

Surface and Volume Properties
Accessible surface: 559.325	Positive charged surface: 328.611	Negative charged surface: 224.879	Volume: 304.25
Hydrophobic surface: 459.503	Hydrophilic surface: 99.822

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.