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MMsINC code: MMs03698622

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N(CC1CCCCC1)Cc1[nH]ccn1)c1cc2c(nc1)cccc2

InChI:

InChI=1/C21H24N4O/c26-21(18-12-17-8-4-5-9-19(17)24-13-18)25(15-20-22-10-11-23-20)14-16-6-2-1-3-7-16/h4-5,8-13,16H,1-3,6-7,14-15H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3523 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -4.39187	SlogP: 4.447	Reactive groups: 0

Topological Properties
Globularity: 0.0500829	Sterimol/B1: 2.76732	Sterimol/B2: 4.32758	Sterimol/B3: 4.75078
Sterimol/B4: 7.69568	Sterimol/L: 16.2989

Surface and Volume Properties
Accessible surface: 596.861	Positive charged surface: 418.574	Negative charged surface: 173.992	Volume: 347.125
Hydrophobic surface: 495.978	Hydrophilic surface: 100.883

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.