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MMsINC code: MMs01262365

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(Nc1n(nc(C)c1-c1ccccc1)-c1ccccc1)NCCCC

InChI:

InChI=1/C21H24N4O/c1-3-4-15-22-21(26)23-20-19(17-11-7-5-8-12-17)16(2)24-25(20)18-13-9-6-10-14-18/h5-14H,3-4,15H2,1-2H3,(H2,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3569 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -5.67733	SlogP: 4.76932	Reactive groups: 0

Topological Properties
Globularity: 0.0784718	Sterimol/B1: 3.12573	Sterimol/B2: 3.62288	Sterimol/B3: 4.56889
Sterimol/B4: 9.35729	Sterimol/L: 16.1202

Surface and Volume Properties
Accessible surface: 659.15	Positive charged surface: 421.134	Negative charged surface: 238.015	Volume: 358.375
Hydrophobic surface: 578.815	Hydrophilic surface: 80.335

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.