MMsINC Database Search


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MMsINC code: MMs00341011

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(C(C)C)c1ccc(cc1)C(=O)NCCNC(=O)c1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2791 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -2.91814	SlogP: 2.0286	Reactive groups: 0

Topological Properties
Globularity: 0.0110687	Sterimol/B1: 2.2113	Sterimol/B2: 3.36193	Sterimol/B3: 4.28005
Sterimol/B4: 4.58388	Sterimol/L: 21.7233

Surface and Volume Properties
Accessible surface: 630.207	Positive charged surface: 421.251	Negative charged surface: 208.956	Volume: 320.375
Hydrophobic surface: 479.354	Hydrophilic surface: 150.853

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.