MMsINC Database Search


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MMsINC code: MMs01788666

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O=C1N(CCCN(C)C)C(=O)NC1Cc1ccccc1

InChI:

InChI=1/C15H21N3O2/c1-17(2)9-6-10-18-14(19)13(16-15(18)20)11-12-7-4-3-5-8-12/h3-5,7-8,13H,6,9-11H2,1-2H3,(H,16,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.975 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -1.96352	SlogP: 1.10117	Reactive groups: 0

Topological Properties
Globularity: 0.040893	Sterimol/B1: 2.53008	Sterimol/B2: 3.72893	Sterimol/B3: 3.87385
Sterimol/B4: 4.15467	Sterimol/L: 17.6674

Surface and Volume Properties
Accessible surface: 537.963	Positive charged surface: 384.897	Negative charged surface: 153.066	Volume: 281.75
Hydrophobic surface: 441.595	Hydrophilic surface: 96.368

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

MMs01788667
IBS-ZINC02115736