MMsINC Database Search


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MMsINC code: MMs01136790

Type: Neutral
Formula: C₁₈H₂₁FN₄O₂

SMILES:

Fc1ccc(cc1)CNC(=O)CCN(C(=O)c1nccnc1)CCC

InChI:

InChI=1/C18H21FN4O2/c1-2-10-23(18(25)16-13-20-8-9-21-16)11-7-17(24)22-12-14-3-5-15(19)6-4-14/h3-6,8-9,13H,2,7,10-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8151 kcal/mol

Physical Properties
Molecular Weight: 344.39 g/mol	logS: -1.70801	SlogP: 2.4408	Reactive groups: 0

Topological Properties
Globularity: 0.0575592	Sterimol/B1: 2.32197	Sterimol/B2: 3.11049	Sterimol/B3: 3.84832
Sterimol/B4: 9.71325	Sterimol/L: 17.0989

Surface and Volume Properties
Accessible surface: 611.077	Positive charged surface: 418.028	Negative charged surface: 193.049	Volume: 328.5
Hydrophobic surface: 492.619	Hydrophilic surface: 118.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.