MMsINC Database Search


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MMsINC code: MMs02302270

Type: Neutral
Formula: C₁₆H₂₁N₃O₂

SMILES:

O=C1NC(=NC(=O)C1(CC)c1ccccc1)N(CC)CC

InChI:

InChI=1/C16H21N3O2/c1-4-16(12-10-8-7-9-11-12)13(20)17-15(18-14(16)21)19(5-2)6-3/h7-11H,4-6H2,1-3H3,(H,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5931 kcal/mol

Physical Properties
Molecular Weight: 287.363 g/mol	logS: -3.59191	SlogP: 1.6886	Reactive groups: 0

Topological Properties
Globularity: 0.15786	Sterimol/B1: 2.4642	Sterimol/B2: 3.30256	Sterimol/B3: 4.76756
Sterimol/B4: 7.92822	Sterimol/L: 13.5047

Surface and Volume Properties
Accessible surface: 515.078	Positive charged surface: 314.533	Negative charged surface: 200.545	Volume: 285.625
Hydrophobic surface: 362.741	Hydrophilic surface: 152.337

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.