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MMsINC code: MMs01183420

Type: Neutral
Formula: C₂₁H₂₄N₄O

SMILES:

O=C(N(Cc1[nH]cnc1)CCCc1ccccc1)CCc1cccnc1

InChI:

InChI=1/C21H24N4O/c26-21(11-10-19-8-4-12-22-14-19)25(16-20-15-23-17-24-20)13-5-9-18-6-2-1-3-7-18/h1-4,6-8,12,14-15,17H,5,9-11,13,16H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1886 kcal/mol

Physical Properties
Molecular Weight: 348.45 g/mol	logS: -2.66645	SlogP: 3.66524	Reactive groups: 0

Topological Properties
Globularity: 0.0610205	Sterimol/B1: 2.91663	Sterimol/B2: 2.94527	Sterimol/B3: 4.27566
Sterimol/B4: 9.33214	Sterimol/L: 17.9237

Surface and Volume Properties
Accessible surface: 652.339	Positive charged surface: 457.803	Negative charged surface: 194.536	Volume: 357.375
Hydrophobic surface: 560.408	Hydrophilic surface: 91.931

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.