MMsINC Database Search


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MMsINC code: MMs02352910

Type: Neutral
Formula: C₂₁H₂₅N₃O₄

SMILES:

O=C1N(CCN(CCO)CCO)C(=O)NC1(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H25N3O4/c25-15-13-23(14-16-26)11-12-24-19(27)21(22-20(24)28,17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,25-26H,11-16H2,(H,22,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.204 kcal/mol

Physical Properties
Molecular Weight: 383.448 g/mol	logS: -3.0631	SlogP: 1.0801	Reactive groups: 0

Topological Properties
Globularity: 0.158336	Sterimol/B1: 2.57637	Sterimol/B2: 3.38295	Sterimol/B3: 5.65201
Sterimol/B4: 9.01437	Sterimol/L: 15.6351

Surface and Volume Properties
Accessible surface: 638.273	Positive charged surface: 426.177	Negative charged surface: 212.096	Volume: 365.125
Hydrophobic surface: 498.286	Hydrophilic surface: 139.987

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02352911
NCID-ZINC01729768