MMsINC Database Search


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MMsINC code: MMs00422779

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(NCCCNC(=O)Cc1ccccc1)c1ccc(nc1)C

InChI:

InChI=1/C18H21N3O2/c1-14-8-9-16(13-21-14)18(23)20-11-5-10-19-17(22)12-15-6-3-2-4-7-15/h2-4,6-9,13H,5,10-12H2,1H3,(H,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8895 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.78997	SlogP: 1.86879	Reactive groups: 0

Topological Properties
Globularity: 0.0218238	Sterimol/B1: 2.4427	Sterimol/B2: 3.61771	Sterimol/B3: 3.61802
Sterimol/B4: 5.44156	Sterimol/L: 21.9598

Surface and Volume Properties
Accessible surface: 629.563	Positive charged surface: 422.948	Negative charged surface: 206.615	Volume: 316.25
Hydrophobic surface: 529.329	Hydrophilic surface: 100.234

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.