MMsINC Database Search


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MMsINC code: MMs02614088

Type: Neutral
Formula: C₁₅H₁₉N₃O₃

SMILES:

O=C1N(C)C(=O)N(Cc2ccccc2)C(NCCCO)=C1

InChI:

InChI=1/C15H19N3O3/c1-17-14(20)10-13(16-8-5-9-19)18(15(17)21)11-12-6-3-2-4-7-12/h2-4,6-7,10,16,19H,5,8-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0516 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -2.0899	SlogP: 1.1604	Reactive groups: 0

Topological Properties
Globularity: 0.122148	Sterimol/B1: 2.31915	Sterimol/B2: 3.36546	Sterimol/B3: 4.04459
Sterimol/B4: 10.0767	Sterimol/L: 14.0937

Surface and Volume Properties
Accessible surface: 521.72	Positive charged surface: 358.132	Negative charged surface: 163.588	Volume: 278.875
Hydrophobic surface: 374.152	Hydrophilic surface: 147.568

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.