MMsINC Database Search


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MMsINC code: MMs00768114

Type: Neutral
Formula: C₁₅H₂₁N₃O₃

SMILES:

O=C1N(CCOC)C(=O)CC1Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C15H21N3O3/c1-17(2)12-6-4-11(5-7-12)16-13-10-14(19)18(15(13)20)8-9-21-3/h4-7,13,16H,8-10H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9352 kcal/mol

Physical Properties
Molecular Weight: 291.351 g/mol	logS: -1.73604	SlogP: 0.9384	Reactive groups: 0

Topological Properties
Globularity: 0.106888	Sterimol/B1: 3.48531	Sterimol/B2: 4.11052	Sterimol/B3: 4.48952
Sterimol/B4: 6.12626	Sterimol/L: 15.1166

Surface and Volume Properties
Accessible surface: 548.081	Positive charged surface: 432.663	Negative charged surface: 115.418	Volume: 287.875
Hydrophobic surface: 469.926	Hydrophilic surface: 78.155

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.