MMsINC Database Search


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MMsINC code: MMs01748075

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

O(C)c1cc2[nH]c3c(ncnc3N3CCC(CC3)C)c2cc1

InChI:

InChI=1/C17H20N4O/c1-11-5-7-21(8-6-11)17-16-15(18-10-19-17)13-4-3-12(22-2)9-14(13)20-16/h3-4,9-11,20H,5-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5888 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.95154	SlogP: 3.356	Reactive groups: 0

Topological Properties
Globularity: 0.0234614	Sterimol/B1: 2.29581	Sterimol/B2: 3.13157	Sterimol/B3: 3.15557
Sterimol/B4: 7.8233	Sterimol/L: 17.0907

Surface and Volume Properties
Accessible surface: 544.724	Positive charged surface: 410.668	Negative charged surface: 127.799	Volume: 289.375
Hydrophobic surface: 424.45	Hydrophilic surface: 120.274

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.