MMsINC Database Search


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MMsINC code: MMs03457116

Type: Neutral
Formula: C₂₁H₂₅FN₆O

SMILES:

Fc1cc2cc([nH]c2cc1)C(=O)N1CCN(CC1)c1nccnc1NC(C)(C)C

InChI:

InChI=1/C21H25FN6O/c1-21(2,3)26-18-19(24-7-6-23-18)27-8-10-28(11-9-27)20(29)17-13-14-12-15(22)4-5-16(14)25-17/h4-7,12-13,25H,8-11H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.972 kcal/mol

Physical Properties
Molecular Weight: 396.47 g/mol	logS: -2.91774	SlogP: 3.2698	Reactive groups: 0

Topological Properties
Globularity: 0.0943407	Sterimol/B1: 3.42051	Sterimol/B2: 4.24921	Sterimol/B3: 5.17515
Sterimol/B4: 5.32793	Sterimol/L: 18.6904

Surface and Volume Properties
Accessible surface: 665.57	Positive charged surface: 457.661	Negative charged surface: 202.499	Volume: 375.375
Hydrophobic surface: 544.539	Hydrophilic surface: 121.031

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.