MMsINC Database Search


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MMsINC code: MMs00422743

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NCCCNC(=O)c1ccc(nc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H21N3O2/c1-13-4-7-15(8-5-13)17(22)19-10-3-11-20-18(23)16-9-6-14(2)21-12-16/h4-9,12H,3,10-11H2,1-2H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1872 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.20242	SlogP: 2.24834	Reactive groups: 0

Topological Properties
Globularity: 0.00569857	Sterimol/B1: 2.51213	Sterimol/B2: 2.51284	Sterimol/B3: 2.66649
Sterimol/B4: 6.23309	Sterimol/L: 21.2233

Surface and Volume Properties
Accessible surface: 620.435	Positive charged surface: 399.757	Negative charged surface: 220.677	Volume: 316.875
Hydrophobic surface: 521.41	Hydrophilic surface: 99.025

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.