MMsINC Database Search


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MMsINC code: MMs01521025

Type: Neutral
Formula: C₁₈H₂₁N₃O₄

SMILES:

O1CCN(CC1)C(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1

InChI:

InChI=1/C18H21N3O4/c22-15(20-8-10-25-11-9-20)12-21-16(23)18(19-17(21)24)7-3-5-13-4-1-2-6-14(13)18/h1-2,4,6H,3,5,7-12H2,(H,19,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8444 kcal/mol

Physical Properties
Molecular Weight: 343.383 g/mol	logS: -3.06131	SlogP: 0.94027	Reactive groups: 0

Topological Properties
Globularity: 0.0850724	Sterimol/B1: 2.44898	Sterimol/B2: 3.23435	Sterimol/B3: 4.64837
Sterimol/B4: 7.38787	Sterimol/L: 14.9808

Surface and Volume Properties
Accessible surface: 560.65	Positive charged surface: 394.251	Negative charged surface: 166.398	Volume: 317
Hydrophobic surface: 440.555	Hydrophilic surface: 120.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.