MMsINC Database Search


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MMsINC code: MMs01746752

Type: Neutral
Formula: C₁₇H₂₀N₄O₂

SMILES:

O1C(CN(CC1C)c1ncnc2c1[nH]c1cc(OC)ccc12)C

InChI:

InChI=1/C17H20N4O2/c1-10-7-21(8-11(2)23-10)17-16-15(18-9-19-17)13-5-4-12(22-3)6-14(13)20-16/h4-6,9-11,20H,7-8H2,1-3H3/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.257 kcal/mol

Physical Properties
Molecular Weight: 312.373 g/mol	logS: -3.62807	SlogP: 2.7333	Reactive groups: 0

Topological Properties
Globularity: 0.0615406	Sterimol/B1: 2.12573	Sterimol/B2: 4.78078	Sterimol/B3: 5.66276
Sterimol/B4: 6.12466	Sterimol/L: 16.0005

Surface and Volume Properties
Accessible surface: 551.021	Positive charged surface: 403.631	Negative charged surface: 141.701	Volume: 300.875
Hydrophobic surface: 405.476	Hydrophilic surface: 145.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.