MMsINC Database Search


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MMsINC code: MMs01294121

Type: Neutral
Formula: C₁₈H₂₁N₃O₂

SMILES:

O(C)c1cc2nc(n(c2cc1)Cc1ccccc1)NCCCO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9765 kcal/mol

Physical Properties
Molecular Weight: 311.385 g/mol	logS: -3.9143	SlogP: 3.1539	Reactive groups: 0

Topological Properties
Globularity: 0.0670542	Sterimol/B1: 2.54769	Sterimol/B2: 2.84781	Sterimol/B3: 4.30702
Sterimol/B4: 9.14518	Sterimol/L: 16.8743

Surface and Volume Properties
Accessible surface: 594.653	Positive charged surface: 415.445	Negative charged surface: 179.208	Volume: 312.75
Hydrophobic surface: 482.293	Hydrophilic surface: 112.36

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.