MMsINC Database Search


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MMsINC code: MMs01237390

Type: Neutral
Formula: C₂₃H₂₁N₅

SMILES:

n1c(nc2c(cccc2)c1N1CCN(CC1)c1ccccc1)-c1cccnc1

InChI:

InChI=1/C23H21N5/c1-2-8-19(9-3-1)27-13-15-28(16-14-27)23-20-10-4-5-11-21(20)25-22(26-23)18-7-6-12-24-17-18/h1-12,17H,13-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=195.843 kcal/mol

Physical Properties
Molecular Weight: 367.456 g/mol	logS: -5.6712	SlogP: 4.0184	Reactive groups: 0

Topological Properties
Globularity: 0.059349	Sterimol/B1: 3.56362	Sterimol/B2: 3.63146	Sterimol/B3: 5.71174
Sterimol/B4: 7.53495	Sterimol/L: 18.0428

Surface and Volume Properties
Accessible surface: 627.904	Positive charged surface: 413.384	Negative charged surface: 206.403	Volume: 363.625
Hydrophobic surface: 566.472	Hydrophilic surface: 61.432

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: 1

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Ions/Tautomers related molecules: no related molecules available.