MMsINC Database Search


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MMsINC code: MMs03389447

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O=C(Nc1ccc(cc1)C(=O)N)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C18H21N3O2/c1-3-21(4-2)16-11-7-14(8-12-16)18(23)20-15-9-5-13(6-10-15)17(19)22/h5-12H,3-4H2,1-2H3,(H2,19,22)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9251 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -4.18882	SlogP: 2.884	Reactive groups: 0

Topological Properties
Globularity: 0.0343905	Sterimol/B1: 2.08157	Sterimol/B2: 2.47365	Sterimol/B3: 4.63225
Sterimol/B4: 5.98704	Sterimol/L: 18.1543

Surface and Volume Properties
Accessible surface: 580.071	Positive charged surface: 363.084	Negative charged surface: 216.986	Volume: 311.25
Hydrophobic surface: 379.777	Hydrophilic surface: 200.294

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