MMsINC Database Search


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MMsINC code: MMs02614005

Type: Neutral
Formula: C₂₀H₂₅N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCCC2)-c2ncccc2)CC1)C

InChI:

InChI=1/C20H25N5O/c1-15(26)25-13-9-17-16(14-25)20(24-11-6-2-3-7-12-24)23-19(22-17)18-8-4-5-10-21-18/h4-5,8,10H,2-3,6-7,9,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.723 kcal/mol

Physical Properties
Molecular Weight: 351.454 g/mol	logS: -3.26294	SlogP: 3.08997	Reactive groups: 0

Topological Properties
Globularity: 0.112011	Sterimol/B1: 1.98687	Sterimol/B2: 3.41883	Sterimol/B3: 4.56927
Sterimol/B4: 10.5238	Sterimol/L: 15.2706

Surface and Volume Properties
Accessible surface: 611.326	Positive charged surface: 449.234	Negative charged surface: 162.092	Volume: 347.375
Hydrophobic surface: 526.066	Hydrophilic surface: 85.26

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.