MMsINC Database Search


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MMsINC code: MMs00414865

Type: Neutral
Formula: C₂₁H₂₈N₄O₂

SMILES:

O(CCCC)c1ccc(NC(=O)C2CCN(CC2)c2nc(ccn2)C)cc1

InChI:

InChI=1/C21H28N4O2/c1-3-4-15-27-19-7-5-18(6-8-19)24-20(26)17-10-13-25(14-11-17)21-22-12-9-16(2)23-21/h5-9,12,17H,3-4,10-11,13-15H2,1-2H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9653 kcal/mol

Physical Properties
Molecular Weight: 368.481 g/mol	logS: -4.53015	SlogP: 3.81902	Reactive groups: 0

Topological Properties
Globularity: 0.0227232	Sterimol/B1: 3.83465	Sterimol/B2: 3.86411	Sterimol/B3: 4.0817
Sterimol/B4: 4.7165	Sterimol/L: 24.0075

Surface and Volume Properties
Accessible surface: 702.409	Positive charged surface: 526.138	Negative charged surface: 176.27	Volume: 374.25
Hydrophobic surface: 611.916	Hydrophilic surface: 90.493

Pharmacophoric Properties
Hydrogen bond donors: 1	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.