MMsINC Database Search


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MMsINC code: MMs00341035

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

O(CC(=O)NCCNC(=O)c1cccnc1)c1cc(C)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0518 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.238	SlogP: 1.62344	Reactive groups: 0

Topological Properties
Globularity: 0.00481884	Sterimol/B1: 2.3798	Sterimol/B2: 2.51213	Sterimol/B3: 2.96887
Sterimol/B4: 5.22688	Sterimol/L: 21.9494

Surface and Volume Properties
Accessible surface: 641.591	Positive charged surface: 429.182	Negative charged surface: 212.409	Volume: 321.75
Hydrophobic surface: 518.205	Hydrophilic surface: 123.386

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.