MMsINC Database Search


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MMsINC code: MMs02093895

Type: Neutral
Formula: C₂₇H₂₃FN₄O

SMILES:

Fc1ccccc1N1CCN(CC1)C(=O)c1cnc(nc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C27H23FN4O/c28-23-13-7-8-14-24(23)31-15-17-32(18-16-31)27(33)22-19-29-26(21-11-5-2-6-12-21)30-25(22)20-9-3-1-4-10-20/h1-14,19H,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=191.083 kcal/mol

Physical Properties
Molecular Weight: 438.506 g/mol	logS: -7.57429	SlogP: 4.9121	Reactive groups: 0

Topological Properties
Globularity: 0.0447025	Sterimol/B1: 2.55036	Sterimol/B2: 3.67703	Sterimol/B3: 3.72002
Sterimol/B4: 11.9567	Sterimol/L: 18.9466

Surface and Volume Properties
Accessible surface: 714.853	Positive charged surface: 418.006	Negative charged surface: 288.389	Volume: 420.25
Hydrophobic surface: 659.103	Hydrophilic surface: 55.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.