MMsINC Database Search


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MMsINC code: MMs01160345

Type: Neutral
Formula: C₂₄H₂₈N₄O₃

SMILES:

O=C1N(CN(C12CCN(CC2)C(=O)c1ccccc1)c1ccccc1)CC(=O)NCC

InChI:

InChI=1/C24H28N4O3/c1-2-25-21(29)17-27-18-28(20-11-7-4-8-12-20)24(23(27)31)13-15-26(16-14-24)22(30)19-9-5-3-6-10-19/h3-12H,2,13-18H2,1H3,(H,25,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=207.06 kcal/mol

Physical Properties
Molecular Weight: 420.513 g/mol	logS: -4.11985	SlogP: 2.1038	Reactive groups: 0

Topological Properties
Globularity: 0.0842531	Sterimol/B1: 2.8992	Sterimol/B2: 3.66544	Sterimol/B3: 4.6604
Sterimol/B4: 10.1429	Sterimol/L: 18.4365

Surface and Volume Properties
Accessible surface: 691.554	Positive charged surface: 448.819	Negative charged surface: 242.734	Volume: 403.875
Hydrophobic surface: 565.843	Hydrophilic surface: 125.711

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