MMsINC Database Search


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MMsINC code: MMs01749377

Type: Neutral
Formula: C₁₇H₂₀N₄

SMILES:

[nH]1c2c(ncnc2N(C)C2CCCCC2)c2c1cccc2

InChI:

InChI=1/C17H20N4/c1-21(12-7-3-2-4-8-12)17-16-15(18-11-19-17)13-9-5-6-10-14(13)20-16/h5-6,9-12,20H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4612 kcal/mol

Physical Properties
Molecular Weight: 280.375 g/mol	logS: -4.10293	SlogP: 3.88	Reactive groups: 0

Topological Properties
Globularity: 0.0485036	Sterimol/B1: 2.28646	Sterimol/B2: 2.8182	Sterimol/B3: 4.5972
Sterimol/B4: 6.4908	Sterimol/L: 16.1125

Surface and Volume Properties
Accessible surface: 512.128	Positive charged surface: 366.914	Negative charged surface: 139.088	Volume: 281.125
Hydrophobic surface: 439.275	Hydrophilic surface: 72.853

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.