MMsINC Database Search


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MMsINC code: MMs02797965

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1ccccc1Nc1ncc(cc1)C(=O)N1CCCCC1

InChI:

InChI=1/C18H21N3O2/c1-23-16-8-4-3-7-15(16)20-17-10-9-14(13-19-17)18(22)21-11-5-2-6-12-21/h3-4,7-10,13H,2,5-6,11-12H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.321 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -2.90299	SlogP: 3.4599	Reactive groups: 0

Topological Properties
Globularity: 0.0480901	Sterimol/B1: 2.53949	Sterimol/B2: 3.56972	Sterimol/B3: 4.23735
Sterimol/B4: 6.64284	Sterimol/L: 17.0587

Surface and Volume Properties
Accessible surface: 571.685	Positive charged surface: 424.626	Negative charged surface: 147.059	Volume: 308.25
Hydrophobic surface: 505.865	Hydrophilic surface: 65.82

Pharmacophoric Properties
Hydrogen bond donors: 1	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.