MMsINC Database Search


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MMsINC code: MMs00416458

Type: Neutral
Formula: C₂₀H₂₅FN₄O

SMILES:

Fc1ccc(cc1)CCNC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H25FN4O/c1-14-13-15(2)24-20(23-14)25-11-8-17(9-12-25)19(26)22-10-7-16-3-5-18(21)6-4-16/h3-6,13,17H,7-12H2,1-2H3,(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0679 kcal/mol

Physical Properties
Molecular Weight: 356.445 g/mol	logS: -4.04945	SlogP: 2.80781	Reactive groups: 0

Topological Properties
Globularity: 0.0245516	Sterimol/B1: 2.31327	Sterimol/B2: 3.06143	Sterimol/B3: 3.76083
Sterimol/B4: 7.17464	Sterimol/L: 21.0083

Surface and Volume Properties
Accessible surface: 660.993	Positive charged surface: 451.322	Negative charged surface: 209.671	Volume: 351
Hydrophobic surface: 596.474	Hydrophilic surface: 64.519

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.