MMsINC Database Search


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MMsINC code: MMs01193922

Type: Neutral
Formula: C₂₁H₂₄FN₅O

SMILES:

Fc1ccc(cc1)Cn1ccnc1CN(Cc1cccnc1)C(=O)NCCC

InChI:

InChI=1/C21H24FN5O/c1-2-9-25-21(28)27(15-18-4-3-10-23-13-18)16-20-24-11-12-26(20)14-17-5-7-19(22)8-6-17/h3-8,10-13H,2,9,14-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0384 kcal/mol

Physical Properties
Molecular Weight: 381.455 g/mol	logS: -2.69791	SlogP: 4.3865	Reactive groups: 0

Topological Properties
Globularity: 0.148687	Sterimol/B1: 3.33424	Sterimol/B2: 4.1715	Sterimol/B3: 5.08061
Sterimol/B4: 9.65377	Sterimol/L: 15.6241

Surface and Volume Properties
Accessible surface: 645.265	Positive charged surface: 434.966	Negative charged surface: 210.299	Volume: 373.875
Hydrophobic surface: 542.027	Hydrophilic surface: 103.238

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.