MMsINC Database Search


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MMsINC code: MMs02087177

Type: Neutral
Formula: C₁₄H₂₁N₃O₃

SMILES:

OC(=O)C(NCCN)CC(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C14H21N3O3/c1-9-4-3-5-11(10(9)2)17-13(18)8-12(14(19)20)16-7-6-15/h3-5,12,16H,6-8,15H2,1-2H3,(H,17,18)(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2974 kcal/mol

Physical Properties
Molecular Weight: 279.34 g/mol	logS: -1.55742	SlogP: 0.63354	Reactive groups: 0

Topological Properties
Globularity: 0.0304694	Sterimol/B1: 2.64386	Sterimol/B2: 3.07708	Sterimol/B3: 4.49739
Sterimol/B4: 5.99138	Sterimol/L: 15.0612

Surface and Volume Properties
Accessible surface: 537.071	Positive charged surface: 372.102	Negative charged surface: 164.969	Volume: 274.5
Hydrophobic surface: 346.516	Hydrophilic surface: 190.555

Pharmacophoric Properties
Hydrogen bond donors: 5	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.