MMsINC Database Search


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MMsINC code: MMs02293114

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

O=C(NC)C(NC(=O)N(CC)CC)Cc1ccccc1

InChI:

InChI=1/C15H23N3O2/c1-4-18(5-2)15(20)17-13(14(19)16-3)11-12-9-7-6-8-10-12/h6-10,13H,4-5,11H2,1-3H3,(H,16,19)(H,17,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4049 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -2.1547	SlogP: 1.39507	Reactive groups: 0

Topological Properties
Globularity: 0.247749	Sterimol/B1: 2.51056	Sterimol/B2: 4.21935	Sterimol/B3: 6.10314
Sterimol/B4: 8.50905	Sterimol/L: 12.2489

Surface and Volume Properties
Accessible surface: 539.997	Positive charged surface: 379.051	Negative charged surface: 160.947	Volume: 288.375
Hydrophobic surface: 437.193	Hydrophilic surface: 102.804

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