MMsINC Database Search


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MMsINC code: MMs00240760

Type: Neutral
Formula: C₁₆H₂₃N₃O₂

SMILES:

O=C(NC(C)C)C1N(CCC1)C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C16H23N3O2/c1-11(2)17-15(20)14-8-5-9-19(14)16(21)18-13-7-4-6-12(3)10-13/h4,6-7,10-11,14H,5,8-9H2,1-3H3,(H,17,20)(H,18,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1666 kcal/mol

Physical Properties
Molecular Weight: 289.379 g/mol	logS: -3.17549	SlogP: 2.51592	Reactive groups: 0

Topological Properties
Globularity: 0.0563158	Sterimol/B1: 2.14593	Sterimol/B2: 3.26216	Sterimol/B3: 3.40551
Sterimol/B4: 8.9884	Sterimol/L: 14.8498

Surface and Volume Properties
Accessible surface: 565.057	Positive charged surface: 390.315	Negative charged surface: 174.742	Volume: 297.625
Hydrophobic surface: 466.391	Hydrophilic surface: 98.666

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.