MMsINC Database Search


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MMsINC code: MMs02232533

Type: Neutral
Formula: C₁₆H₂₁N₃O₄

SMILES:

O=C1NC(=O)NC12CCCc1c2cc(N(CCO)CCO)cc1

InChI:

InChI=1/C16H21N3O4/c20-8-6-19(7-9-21)12-4-3-11-2-1-5-16(13(11)10-12)14(22)17-15(23)18-16/h3-4,10,20-21H,1-2,5-9H2,(H2,17,18,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.028 kcal/mol

Physical Properties
Molecular Weight: 319.361 g/mol	logS: -2.33157	SlogP: 0.16007	Reactive groups: 0

Topological Properties
Globularity: 0.146327	Sterimol/B1: 3.03789	Sterimol/B2: 3.35816	Sterimol/B3: 4.45349
Sterimol/B4: 7.3461	Sterimol/L: 12.7143

Surface and Volume Properties
Accessible surface: 524.356	Positive charged surface: 379.459	Negative charged surface: 144.897	Volume: 294
Hydrophobic surface: 294.199	Hydrophilic surface: 230.157

Pharmacophoric Properties
Hydrogen bond donors: 4	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.