MMsINC Database Search


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MMsINC code: MMs01063058

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C1Nc2cc(ccc2N(C1)C)C(=O)NC1CCCC1

InChI:

InChI=1/C15H19N3O2/c1-18-9-14(19)17-12-8-10(6-7-13(12)18)15(20)16-11-4-2-3-5-11/h6-8,11H,2-5,9H2,1H3,(H,16,20)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.454 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.76527	SlogP: 1.7473	Reactive groups: 0

Topological Properties
Globularity: 0.0582846	Sterimol/B1: 2.35568	Sterimol/B2: 2.42398	Sterimol/B3: 4.53636
Sterimol/B4: 5.42891	Sterimol/L: 15.5919

Surface and Volume Properties
Accessible surface: 510.461	Positive charged surface: 364.576	Negative charged surface: 145.884	Volume: 262.375
Hydrophobic surface: 392.022	Hydrophilic surface: 118.439

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.