MMsINC Database Search


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MMsINC code: MMs01808619

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

o1c2c(ncnc2NCCCC)c2cc3CCCCc3nc12

InChI:

InChI=1/C17H20N4O/c1-2-3-8-18-16-15-14(19-10-20-16)12-9-11-6-4-5-7-13(11)21-17(12)22-15/h9-10H,2-8H2,1H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3746 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -5.29564	SlogP: 3.86174	Reactive groups: 0

Topological Properties
Globularity: 0.013864	Sterimol/B1: 2.79402	Sterimol/B2: 2.93833	Sterimol/B3: 2.96754
Sterimol/B4: 7.31119	Sterimol/L: 19.0277

Surface and Volume Properties
Accessible surface: 567.463	Positive charged surface: 437.997	Negative charged surface: 123.786	Volume: 295.375
Hydrophobic surface: 414.488	Hydrophilic surface: 152.975

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.