MMsINC Database Search


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MMsINC code: MMs01962460

Type: Neutral
Formula: C₁₇H₂₀N₄O

SMILES:

OCCNc1ncnc2n(Cc3ccccc3)c(C)c(c12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6725 kcal/mol

Physical Properties
Molecular Weight: 296.374 g/mol	logS: -3.85565	SlogP: 2.76704	Reactive groups: 0

Topological Properties
Globularity: 0.0941748	Sterimol/B1: 2.7287	Sterimol/B2: 3.72752	Sterimol/B3: 4.08815
Sterimol/B4: 7.5964	Sterimol/L: 15.192

Surface and Volume Properties
Accessible surface: 549.951	Positive charged surface: 390.544	Negative charged surface: 153.601	Volume: 299.375
Hydrophobic surface: 424.678	Hydrophilic surface: 125.273

Pharmacophoric Properties
Hydrogen bond donors: 2	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.