MMsINC Database Search


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MMsINC code: MMs01647287

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

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

InChI:

InChI=1/C15H23N3O2/c1-11(2)8-9-17-14(19)13(18-15(16)20)10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,19)(H3,16,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6858 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -3.27168	SlogP: 1.42827	Reactive groups: 0

Topological Properties
Globularity: 0.0481565	Sterimol/B1: 2.1877	Sterimol/B2: 4.31764	Sterimol/B3: 5.14982
Sterimol/B4: 5.75242	Sterimol/L: 16.4977

Surface and Volume Properties
Accessible surface: 553.877	Positive charged surface: 378.97	Negative charged surface: 174.907	Volume: 285.625
Hydrophobic surface: 372.409	Hydrophilic surface: 181.468

Pharmacophoric Properties
Hydrogen bond donors: 3	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.