MMsINC Database Search


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MMsINC code: MMs00843185

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O1CCCC1CNC(=O)CN1N=C(CCC1=O)c1ccc(cc1)C

InChI:

InChI=1/C18H23N3O3/c1-13-4-6-14(7-5-13)16-8-9-18(23)21(20-16)12-17(22)19-11-15-3-2-10-24-15/h4-7,15H,2-3,8-12H2,1H3,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0746 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.21725	SlogP: 1.61672	Reactive groups: 0

Topological Properties
Globularity: 0.0307804	Sterimol/B1: 2.30082	Sterimol/B2: 3.31578	Sterimol/B3: 3.48124
Sterimol/B4: 8.59944	Sterimol/L: 18.9444

Surface and Volume Properties
Accessible surface: 622.842	Positive charged surface: 435.809	Negative charged surface: 187.033	Volume: 319.5
Hydrophobic surface: 521.415	Hydrophilic surface: 101.427

Pharmacophoric Properties
Hydrogen bond donors: 1	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.