MMsINC Database Search


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MMsINC code: MMs01128792

Type: Neutral
Formula: C₂₀H₂₄N₄O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2ccccc2)CC1)C

InChI:

InChI=1/C20H24N4O/c1-15(25)24-13-10-18-17(14-24)20(23-11-6-3-7-12-23)22-19(21-18)16-8-4-2-5-9-16/h2,4-5,8-9H,3,6-7,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6111 kcal/mol

Physical Properties
Molecular Weight: 336.439 g/mol	logS: -4.35051	SlogP: 3.30487	Reactive groups: 0

Topological Properties
Globularity: 0.088733	Sterimol/B1: 2.99881	Sterimol/B2: 3.44124	Sterimol/B3: 4.28407
Sterimol/B4: 9.50909	Sterimol/L: 16.0919

Surface and Volume Properties
Accessible surface: 601.801	Positive charged surface: 417.79	Negative charged surface: 178.349	Volume: 336.125
Hydrophobic surface: 529.413	Hydrophilic surface: 72.388

Pharmacophoric Properties
Hydrogen bond donors: 0	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.