MMsINC Database Search


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MMsINC code: MMs01139709

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O(CC(=O)N1Cc2c(nc(nc2N2CCCCC2)C)CC1)c1ccccc1

InChI:

InChI=1/C21H26N4O2/c1-16-22-19-10-13-25(20(26)15-27-17-8-4-2-5-9-17)14-18(19)21(23-16)24-11-6-3-7-12-24/h2,4-5,8-9H,3,6-7,10-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.322 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -3.4945	SlogP: 3.00539	Reactive groups: 0

Topological Properties
Globularity: 0.053639	Sterimol/B1: 2.434	Sterimol/B2: 2.57307	Sterimol/B3: 4.8886
Sterimol/B4: 9.19382	Sterimol/L: 18.3167

Surface and Volume Properties
Accessible surface: 660.299	Positive charged surface: 468.467	Negative charged surface: 191.833	Volume: 363.875
Hydrophobic surface: 583.809	Hydrophilic surface: 76.49

Pharmacophoric Properties
Hydrogen bond donors: 0	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.