MMsINC Database Search


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MMsINC code: MMs00467403

Type: Neutral
Formula: C₁₇H₂₃N₃O₄

SMILES:

OC(=O)CNC(=O)C1CCN(CC1)C(=O)C(N)Cc1ccccc1

InChI:

InChI=1/C17H23N3O4/c18-14(10-12-4-2-1-3-5-12)17(24)20-8-6-13(7-9-20)16(23)19-11-15(21)22/h1-5,13-14H,6-11,18H2,(H,19,23)(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4269 kcal/mol

Physical Properties
Molecular Weight: 333.388 g/mol	logS: -1.65512	SlogP: -0.00423	Reactive groups: 0

Topological Properties
Globularity: 0.0444945	Sterimol/B1: 2.74315	Sterimol/B2: 3.47736	Sterimol/B3: 3.49845
Sterimol/B4: 7.90235	Sterimol/L: 17.7289

Surface and Volume Properties
Accessible surface: 598.41	Positive charged surface: 390.748	Negative charged surface: 207.662	Volume: 316.875
Hydrophobic surface: 375.808	Hydrophilic surface: 222.602

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.