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MMsINC code: MMs03045165

Type: Neutral
Formula: C₂₁H₃₀N₄O

SMILES:

O(CC)c1ccccc1-n1nc(c2CCCCNc12)C1CCCN(C1)C

InChI:

InChI=1/C21H30N4O/c1-3-26-19-12-5-4-11-18(19)25-21-17(10-6-7-13-22-21)20(23-25)16-9-8-14-24(2)15-16/h4-5,11-12,16,22H,3,6-10,13-15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.062 kcal/mol

Physical Properties
Molecular Weight: 354.498 g/mol	logS: -3.12429	SlogP: 3.82837	Reactive groups: 0

Topological Properties
Globularity: 0.120992	Sterimol/B1: 2.54425	Sterimol/B2: 3.8017	Sterimol/B3: 4.59078
Sterimol/B4: 10.7658	Sterimol/L: 14.675

Surface and Volume Properties
Accessible surface: 612.824	Positive charged surface: 483.064	Negative charged surface: 129.76	Volume: 368
Hydrophobic surface: 567.224	Hydrophilic surface: 45.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1

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Ions/Tautomers related molecules

MMs03045166
PUBCHEM-ZINC03694066