MMsINC Database Search


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MMsINC code: MMs02799299

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O=C(Nc1cnc(NC(=O)C(C)C)cc1C)C(C)C

InChI:

InChI=1/C14H21N3O2/c1-8(2)13(18)16-11-7-15-12(6-10(11)5)17-14(19)9(3)4/h6-9H,1-5H3,(H,16,18)(H,15,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6084 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -1.82445	SlogP: 2.57902	Reactive groups: 0

Topological Properties
Globularity: 0.0405455	Sterimol/B1: 2.18852	Sterimol/B2: 3.27588	Sterimol/B3: 3.39154
Sterimol/B4: 7.36412	Sterimol/L: 16.0367

Surface and Volume Properties
Accessible surface: 536.596	Positive charged surface: 374.736	Negative charged surface: 161.859	Volume: 270
Hydrophobic surface: 379.963	Hydrophilic surface: 156.633

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.