MMsINC Database Search


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MMsINC code: MMs00713477

Type: Neutral
Formula: C₁₅H₂₃N₃O₃

SMILES:

OC(=O)C(NCCN(C)C)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C15H23N3O3/c1-11-6-4-5-7-12(11)17-14(19)10-13(15(20)21)16-8-9-18(2)3/h4-7,13,16H,8-10H2,1-3H3,(H,17,19)(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6528 kcal/mol

Physical Properties
Molecular Weight: 293.367 g/mol	logS: -1.29003	SlogP: 0.92802	Reactive groups: 0

Topological Properties
Globularity: 0.0297438	Sterimol/B1: 2.79552	Sterimol/B2: 2.8737	Sterimol/B3: 5.52283
Sterimol/B4: 6.14814	Sterimol/L: 15.7243

Surface and Volume Properties
Accessible surface: 569.44	Positive charged surface: 420.324	Negative charged surface: 149.116	Volume: 293.625
Hydrophobic surface: 444.659	Hydrophilic surface: 124.781

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.