MMsINC Database Search


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MMsINC code: MMs00179483

Type: Neutral
Formula: C₂₁H₂₂N₄

SMILES:

n12nc(cc1-c1c(NC2c2ccc(N3CCCC3)cc2)cccc1)C

InChI:

InChI=1/C21H22N4/c1-15-14-20-18-6-2-3-7-19(18)22-21(25(20)23-15)16-8-10-17(11-9-16)24-12-4-5-13-24/h2-3,6-11,14,21-22H,4-5,12-13H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.555 kcal/mol

Physical Properties
Molecular Weight: 330.435 g/mol	logS: -4.49722	SlogP: 4.52662	Reactive groups: 0

Topological Properties
Globularity: 0.177164	Sterimol/B1: 2.20847	Sterimol/B2: 2.98427	Sterimol/B3: 5.31881
Sterimol/B4: 10.3561	Sterimol/L: 13.5028

Surface and Volume Properties
Accessible surface: 586.234	Positive charged surface: 392.664	Negative charged surface: 193.57	Volume: 331.5
Hydrophobic surface: 526.785	Hydrophilic surface: 59.449

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.