MMsINC Database Search


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MMsINC code: MMs01949057

Type: Neutral
Formula: C₁₈H₂₁FN₄O

SMILES:

Fc1ccc(N2CCN(CC2)C(=O)c2n[nH]c3c2CCCC3)cc1

InChI:

InChI=1/C18H21FN4O/c19-13-5-7-14(8-6-13)22-9-11-23(12-10-22)18(24)17-15-3-1-2-4-16(15)20-21-17/h5-8H,1-4,9-12H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.121 kcal/mol

Physical Properties
Molecular Weight: 328.391 g/mol	logS: -3.26836	SlogP: 2.38994	Reactive groups: 0

Topological Properties
Globularity: 0.0501427	Sterimol/B1: 3.53828	Sterimol/B2: 3.63856	Sterimol/B3: 3.68628
Sterimol/B4: 5.02106	Sterimol/L: 17.7057

Surface and Volume Properties
Accessible surface: 562.452	Positive charged surface: 409.101	Negative charged surface: 153.351	Volume: 307.5
Hydrophobic surface: 466.508	Hydrophilic surface: 95.944

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.