MMsINC Database Search


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MMsINC code: MMs01186369

Type: Neutral
Formula: C₁₈H₂₅FN₄O₂

SMILES:

Fc1ccccc1Cn1ccnc1CN(CCOC)C(=O)NC(C)C

InChI:

InChI=1/C18H25FN4O2/c1-14(2)21-18(24)23(10-11-25-3)13-17-20-8-9-22(17)12-15-6-4-5-7-16(15)19/h4-9,14H,10-13H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.139 kcal/mol

Physical Properties
Molecular Weight: 348.422 g/mol	logS: -2.45623	SlogP: 3.1697	Reactive groups: 0

Topological Properties
Globularity: 0.270483	Sterimol/B1: 2.04651	Sterimol/B2: 4.14124	Sterimol/B3: 5.24958
Sterimol/B4: 10.1802	Sterimol/L: 14.4693

Surface and Volume Properties
Accessible surface: 616.555	Positive charged surface: 464.294	Negative charged surface: 152.261	Volume: 344.25
Hydrophobic surface: 523.016	Hydrophilic surface: 93.539

Pharmacophoric Properties
Hydrogen bond donors: 1	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.