MMsINC Database Search


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MMsINC code: MMs00341006

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CCC)c1cc(ccc1)C(=O)NCCNC(=O)c1ncccc1

InChI:

InChI=1/C18H21N3O3/c1-2-12-24-15-7-5-6-14(13-15)17(22)20-10-11-21-18(23)16-8-3-4-9-19-16/h3-9,13H,2,10-12H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.492 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.94562	SlogP: 2.0302	Reactive groups: 0

Topological Properties
Globularity: 0.00477689	Sterimol/B1: 2.37577	Sterimol/B2: 2.37586	Sterimol/B3: 3.92118
Sterimol/B4: 5.07017	Sterimol/L: 23.0564

Surface and Volume Properties
Accessible surface: 642.76	Positive charged surface: 428.147	Negative charged surface: 214.612	Volume: 325.5
Hydrophobic surface: 503.737	Hydrophilic surface: 139.023

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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: no related molecules available.